[(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate

C36H32ClF8N7O3 — CID 155258408

About [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate (PubChem CID 155258408) has the molecular formula C36H32ClF8N7O3 and a molecular weight of 798.14 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
• PubChem CID: 155258408
• Molecular Formula: C36H32ClF8N7O3
• Molecular Weight: 798.14 g/mol
• Exact Mass: 797.21
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C[C@]1(c2ccc(-c3cccc(F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C36H32ClF8N7O3/c1-33(2,36(43,44)45)17-35(22-9-6-19(7-10-22)20-4-3-5-23(38)14-20)29(53)51(31(46)49-35)26(16-55-32(54)50-34(12-13-34)28(39)40)21-8-11-25(37)24(15-21)27-47-18-48-52(27)30(41)42/h3-11,14-15,18,26,28,30H,12-13,16-17H2,1-2H3,(H2,46,49)(H,50,54)/t26-,35-/m1/s1
• InChIKey: QLUOQFYNUGVTMX-JXSYCYSGSA-N
• XLogP: 8.40
• TPSA: 127.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.14
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate (CID 155258408) is [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate is CC(C)(C[C@]1(c2ccc(-c3cccc(F)c3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?

The InChIKey is QLUOQFYNUGVTMX-JXSYCYSGSA-N. The full InChI is InChI=1S/C36H32ClF8N7O3/c1-33(2,36(43,44)45)17-35(22-9-6-19(7-10-22)20-4-3-5-23(38)14-20)29(53)51(31(46)49-35)26(16-55-32(54)50-34(12-13-34)28(39)40)21-8-11-25(37)24(15-21)27-47-18-48-52(27)30(41)42/h3-11,14-15,18,26,28,30H,12-13,16-17H2,1-2H3,(H2,46,49)(H,50,54)/t26-,35-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate has a molecular weight of 798.14 g/mol, XLogP of 8.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-(3-fluorophenyl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(difluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 155258408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).