875444-08-9

Basic information

• Product Name: (4S,5R)-5-[3,5-bis(triflu...
• Synonyms: (4S,5R)-5-[3,5-bis(triflu...;(4S,5R)-5-[3,5-bis(trifluoroMethyl)phenyl]-4-Methyl-1,3-oxazolidin-2-one;(4R,5S)-5-(3,5-bis(trifluoroMethyl)phenyl)-4-Methyloxazolidin-2-one;2-Oxazolidinone, 5-[3,5-bis(trifluoroMethyl)phenyl]-4-Methyl-, (4R,5S)-;(4S,5R)-5-(3,5-bis(trifluoroMethyl)phenyl)-4-Methyloxazolidin-2-one;2-Oxazolidinone, 5-[3,5-bis(trifluoroMethyl)phenyl]-4-Methyl-, (4S,5R)-;(4S,5R)-5-[3,5-Bis(trifluoroMethyl)phenyl]-4-Methyl-;Anacetrapib Intermediate II
• CAS NO: 875444-08-9
• Molecular Formula: C₁₂H₉F₆NO₂
• Molecular Weight: 313.1957792
• Product Categories: Anacetrapib;MK 0859
• Mol File: 875444-08-9.mol
• Article Data: 16

Chemical Properties

• Boiling Point: 329.5±42.0 °C(Predicted)
• Appearance: /
• Density: 1.401
• Storage Temp.: 2-8°C
• PKA: 12.09±0.60(Predicted)
• CAS DataBase Reference: (4S,5R)-5-[3,5-bis(triflu...(CAS DataBase Reference)
• NIST Chemistry Reference: (4S,5R)-5-[3,5-bis(triflu...(875444-08-9)
• EPA Substance Registry System: (4S,5R)-5-[3,5-bis(triflu...(875444-08-9)

Safety Data

• Hazardous Substances Data: 875444-08-9(Hazardous Substances Data)

Usage

General Description

"(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)-4-methyl-2-oxazolidinone" is a chemical compound characterized by a specific stereochemistry, denoted by the (4S, 5R) prefix. It includes functional groups such as trifluoromethyl and difluorophenyl, and it comprises a heterocyclic 2-oxazolidinone ring. These features suggest its potential utility in various chemical reactions. Its specific molecular structure, including the types and arrangement of atoms, influences its chemical properties and potential applications, which could be in various industrial and pharmaceutical processes. However, without specific information or research context, it's difficult to provide detailed insights about this chemical compound.

Upstream product

• 871917-79-2 benzyl {(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-2-oxoethyl}carbamate 
• 328-70-1 3,6-bis(trifluoromethyl)bromobenzene 
• 1182352-08-4 [(R)-2-(3,5-bis-trifluoromethyl-phenyl)-1-methyl-2-oxo-ethyl]-carbamic acid benzyl ester 
• 17352-25-9 3,5-diiodobenzaldehyde 
• 81290-20-2 (trifluoromethyl)trimethylsilane 
• 1182350-90-8 [(S)-2-(3,5-bis-trifluoromethyl-phenyl)-2-hydroxy-1-methyl-ethyl]-carbamic acid benzyl ester 
• 1402799-12-5 (1S,2S)-2-amino-1-(3,5-bis(trifluoromethyl)phenyl)propane-ol 
• 1402799-13-6 (1S,2R)-2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol 
• 1152029-16-7 (1R,2S)-2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol 
• 1402799-11-4 (1R,2R)-2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol 
• 32315-10-9 bis(trichloromethyl) carbonate 
• 877384-16-2 benzyl (1S,2R)-2-(3,5-bis(trifluoromethyl)phenyl)-2-hydroxy-1-methylethylcarbamate 

Downstream Products

• 943915-95-5 methyl 2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-chloro-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylate 
• 1061715-65-8 (4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-(1,1,1,2,3,3,3-d7)-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyl-1,3-oxazolidin-2-one 
• 1061715-93-2 (4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl)d2-methyl)-4-methyl-1,3-oxazolidin-2-one 
• 1185737-50-1 (4S,5R)-5-(3,5-bis-trifluoromethyl-phenyl)-3-(2-bromo-5-trifluoromethyl-benzyl)-4-methyl-oxazolidin-2-one 
• 875446-37-0 anacetrapib 
• 943917-30-4 2-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4-(trifluoromethyl)benzaldehyde 
• 943917-29-1 (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(hydroxymethyl)-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one 

Relevant articles and documents

Synthesis and crystal structure of (4S,5R)-5-[3,5-BIS(trifluoromethyl) phenyl]-4-methyl-1,3-oxazolidin-2-one

The crystal structure of the (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4- methyl-1,3-oxazolidin-2-one has been determined by single crystal X-ray diffraction method. The compound crystallizes in the monoclinic system, space group P2(1) with a = 11.867(4) ?, b = 5.6968(19) ?, c = 20.258(7) ?, α = 90.00°, β = 91.866(4)°, γ = 90.00°, Z = 4, V = 1368.8(8) ?3, Dx = 1.520 Mg/m3, F (000) = 632, μ(MoKα) = 0.157 mm-1, R = 0.0562 and wR = 0.1744 for 3675 reflections with I > 2σ(I). X-Ray analysis reveals that the benzene and oxazolidin rings are non-coplanar. The oxazolidin ring displays a twist conformation. The two molecules interact with each other by two strong N-H···O hydrogen bonds. Herein, we report the synthesis and crystal structure of (4S,5R)-5-[3,5- bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one.

Can We Make Small Molecules Lean? Optimization of a Highly Lipophilic TarO Inhibitor

We describe our optimization efforts to improve the physicochemical properties, solubility, and off-target profile of 1, an inhibitor of TarO, an early stage enzyme in the biosynthetic pathway for wall teichoic acid (WTA) synthesis. Compound 1 displayed a TarO IC50 of 125 nM in an enzyme assay and possessed very high lipophilicity (clogP = 7.1) with no measurable solubility in PBS buffer. Structure-activity relationship (SAR) studies resulted in a series of compounds with improved lipophilic ligand efficiency (LLE) consistent with the reduction of clogP. From these efforts, analog 9 was selected for our initial in vivo study, which in combination with subefficacious dose of imipenem (IPM) robustly lowered the bacterial burden in a neutropenic Staphylococci murine infection model. Concurrent with our in vivo optimization effort using 9, we further improved LLE as exemplified by a much more druglike analog 26.

Method for preparing arene beta-amino alcohol of optical voidness

The invention discloses a method for preparing arene beta-amino alcohol of optical voidness. The method is characterized by comprising the following steps that a D or L-amino acid initial material reacts with benzyl chloroformate CBz-Cl or BOC acid anhydr