CAS 172822-28-5: 5-[[(2S,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one

Description: The chemical substance with the name "5-[[[2S,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one" and CAS number 172822-28-5 is a complex organic compound characterized by its triazole core, which is a five-membered ring containing three nitrogen atoms. This compound features multiple functional groups, including an ether linkage and a morpholine moiety, contributing to its potential biological activity. The presence of trifluoromethyl groups suggests enhanced lipophilicity and may influence the compound's pharmacokinetic properties. Additionally, the stereochemistry indicated by the (2S,3S) and (1R) designations implies specific spatial arrangements that can significantly affect the compound's interactions with biological targets. Overall, this substance may exhibit interesting properties for pharmaceutical applications, particularly in the development of novel therapeutic agents, although specific biological activities would require empirical investigation.

Formula: C₂₃H₂₁F₇N₄O₃

InChI: InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20+/m1/s1

InChI key: InChIKey=ATALOFNDEOCMKK-CFGAKRJMSA-N

SMILES: O=C1NN=C(N1)CN2CCOC(OC(C=3C=C(C=C(C3)C(F)(F)F)C(F)(F)F)C)C2C4=CC=C(F)C=C4

Synonyms:

• 3H-1,2,4-Triazol-3-one, 5-[[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-, [2S-[2α(S*),3β]]-
• 5-[[(2S,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one
• 3H-1,2,4-Triazol-3-one, 5-[[(2S,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-

(1R,2S,3S)-Aprepitant

CAS: 172822-28-5

• Formula: C₂₃H₂₁F₇N₄O₃
• Color and Shape: White To Off-White Solid
• Molecular weight: 534.43

(2S,3S,1’R)-Aprepitant

CAS: 172822-28-5

• Formula: C₂₃H₂₁F₇N₄O₃
• Color and Shape: Neat
• Molecular weight: 534.427

(2S,3S,1’R)-Aprepitant

CAS: 172822-28-5

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• Formula: C₂₃H₂₁F₇N₄O₃
• Purity: Min. 95%
• Molecular weight: 534.4 g/mol