[(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate

C35H33Cl2F5N8O4 — CID 138732856

About [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate

[(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate (PubChem CID 138732856) has the molecular formula C35H33Cl2F5N8O4 and a molecular weight of 795.60 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate
• PubChem CID: 138732856
• Molecular Formula: C35H33Cl2F5N8O4
• Molecular Weight: 795.60 g/mol
• Exact Mass: 794.19
• IUPAC Name: [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)C(F)(F)F)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncc(Cl)[nH]3)c2)C1=O
• InChI: InChI=1S/C35H33Cl2F5N8O4/c1-33(2,3)17-34(21-7-4-18(5-8-21)20-13-44-49(15-20)30(38)39)29(52)50(31(48-34)47-28(51)35(40,41)42)25(16-54-32(53)45-22-9-10-22)19-6-11-24(36)23(12-19)27-43-14-26(37)46-27/h4-8,11-15,22,25,30H,9-10,16-17H2,1-3H3,(H,43,46)(H,45,53)(H,47,48,51)/t25-,34-/m1/s1
• InChIKey: OJKXAJKMHQGQCC-QCBOHVIISA-N
• XLogP: 7.78
• TPSA: 146.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.60
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate (CID 138732856) is [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C(NC(=O)C(F)(F)F)N([C@H](COC(=O)NC2CC2)c2ccc(Cl)c(-c3ncc(Cl)[nH]3)c2)C1=O.

What is the InChIKey of [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate?

The InChIKey is OJKXAJKMHQGQCC-QCBOHVIISA-N. The full InChI is InChI=1S/C35H33Cl2F5N8O4/c1-33(2,3)17-34(21-7-4-18(5-8-21)20-13-44-49(15-20)30(38)39)29(52)50(31(48-34)47-28(51)35(40,41)42)25(16-54-32(53)45-22-9-10-22)19-6-11-24(36)23(12-19)27-43-14-26(37)46-27/h4-8,11-15,22,25,30H,9-10,16-17H2,1-3H3,(H,43,46)(H,45,53)(H,47,48,51)/t25-,34-/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate?

[(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate has a molecular weight of 795.60 g/mol, XLogP of 7.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-(5-chloro-1H-imidazol-2-yl)phenyl]-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-[(2,2,2-trifluoroacetyl)amino]imidazol-1-yl]ethyl] N-cyclopropylcarbamate is sourced from PubChem (CID 138732856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).