[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

C₃₂H₃₁ClF₅N₇O₃ — CID 159099953

About [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 159099953) has the molecular formula C₃₂H₃₁ClF₅N₇O₃ and a molecular weight of 692.09 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• PubChem CID: 159099953
• Molecular Formula: C₃₂H₃₁ClF₅N₇O₃
• Molecular Weight: 692.09 g/mol
• Exact Mass: 691.21
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• SMILES: CC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C32H31ClF5N7O3/c1-29(2,3)16-31(20-7-4-18(14-39)5-8-20)27(47)44(28(40)43-31)23(15-48-24(46)13-30(10-11-30)32(36,37)38)19-6-9-21(33)22(12-19)45-26(25(34)35)41-17-42-45/h4-9,12,17,23,25H,10-11,13,15-16H2,1-3H3,(H2,40,43)/t23-,31-/m1/s1
• InChIKey: UIHXRYSNANAYDL-SLGOVJDISA-N
• XLogP: 6.54
• TPSA: 139.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.09
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 159099953) is [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is CC(C)(C)C[C@]1(c2ccc(C#N)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The InChIKey is UIHXRYSNANAYDL-SLGOVJDISA-N. The full InChI is InChI=1S/C32H31ClF5N7O3/c1-29(2,3)16-31(20-7-4-18(14-39)5-8-20)27(47)44(28(40)43-31)23(15-48-24(46)13-30(10-11-30)32(36,37)38)19-6-9-21(33)22(12-19)45-26(25(34)35)41-17-42-45/h4-9,12,17,23,25H,10-11,13,15-16H2,1-3H3,(H2,40,43)/t23-,31-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 692.09 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(4-cyanophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 159099953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159099953 — identifiers, structure, computed properties (public domain)

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