CAS 173676-60-3

(αS)-5-Chloro-α-(2-cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanol

Description:

(αS)-5-Chloro-α-(2-cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanol, with CAS number 173676-60-3, is a chemical compound characterized by its complex structure, which includes multiple functional groups. This substance features a chloro group, a trifluoromethyl group, and a methoxyphenyl moiety, contributing to its unique chemical properties. The presence of the cyclopropylethynyl group suggests potential applications in medicinal chemistry, particularly in the development of pharmaceuticals. The compound's stereochemistry, indicated by the (αS) designation, implies specific spatial arrangements that can influence its biological activity and interactions with biological targets. Additionally, the presence of the amino group suggests potential for hydrogen bonding, which may enhance solubility and reactivity. Overall, this compound's intricate structure and functional groups make it a subject of interest for further research, particularly in the fields of organic synthesis and drug development.

Formula: C₂₁H₁₉ClF₃NO₂

InChI: InChI=1S/C21H19ClF3NO2/c1-28-17-7-4-15(5-8-17)13-26-19-9-6-16(22)12-18(19)20(27,21(23,24)25)11-10-14-2-3-14/h4-9,12,14,26-27H,2-3,13H2,1H3/t20-/m0/s1

InChI key: InChIKey=BXJWOBQJYQHISM-FQEVSTJZSA-N

SMILES: [C@](C#CC1CC1)([C@@](F)(F)F)(O)C2=C(NCC3=CC=C(OC)C=C3)C=CC(Cl)=C2

Synonyms:

• (2S)-2-[5-Chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
• (S)-5-chloro-a-(Cyclopropylacetenyl)-2-[((4-methoxyphenyl)methyl)amino]-a-(trifluoromethyl) benzenemethanol (E-4)
• (αS)-5-Chloro-α-(2-cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanol
• Benzenemethanol, 5-chloro-a-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-a-(trifluoromethyl)-, (aS)-
• Benzenemethanol,5-chloro-a-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-a-(trifluoromethyl)-, (S)-
• Sd 572
• Benzenemethanol, 5-chloro-α-(2-cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)-, (αS)-

Efavirenz Impurity 14

CAS: 173676-60-3

Formula: C₂₁H₁₉ClF₃NO₂

Color and Shape: White To Off-White Solid

Molecular weight: 409.83

Ref: 4Z-E-0736

(S)-5-Chloro-α-(2-cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoro-methyl)benzenemethanol

CAS: 173676-60-3

Color and Shape: Neat

Ref: 86-MM0919.02

(S)-5-Chloro-α-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanol-D4

Controlled Product

CAS: 173676-60-3

Formula: C₂₁D₄H₁₅ClF₃NO₂

Color and Shape: Neat

Molecular weight: 413.854

Ref: TR-C366132

(S)-5-Chloro-a-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-a-(trifluoromethyl)benzenemethanol

Controlled Product

CAS: 173676-60-3

Applications (S)-5-Chloro-α-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanol is the S enantiomer of rac-5-Chloro-α-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanol (C365145). (S)-5-Chloro-α-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanol is also an impurity of Efavirenz (E425000), an HIV-1 reverse transcriptase inhibitor.
References Pierce, M., et al.: J. Org. Chem., 63, 8536 (1998)

Formula: C₂₁H₁₉ClF₃NO₂

Color and Shape: Neat

Molecular weight: 409.83

Ref: TR-C366130