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

C35H34ClF8N9O3 — CID 142558886

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 142558886) has the molecular formula C35H34ClF8N9O3 and a molecular weight of 816.15 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 142558886
• Molecular Formula: C35H34ClF8N9O3
• Molecular Weight: 816.15 g/mol
• Exact Mass: 815.23
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3cnc(C(F)(F)F)nc3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)C2=CC=C(Cl)C(c3ncnn3C(F)F)C2)C1=O
• InChI: InChI=1S/C35H34ClF8N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-46-26(47-14-20)34(39,40)41)27(54)52(29(45)50-33)24(15-56-30(55)51-32(10-11-32)35(42,43)44)19-6-9-23(36)22(12-19)25-48-17-49-53(25)28(37)38/h4-9,13-14,17,22,24,28H,10-12,15-16H2,1-3H3,(H2,45,50)(H,51,55)/t22?,24-,33-/m1/s1
• InChIKey: BAOAXGTVQJMJOX-NNOMWUOSSA-N
• XLogP: 7.36
• TPSA: 153.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.15
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 142558886) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(c2ccc(-c3cnc(C(F)(F)F)nc3)cc2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)C2=CC=C(Cl)C(c3ncnn3C(F)F)C2)C1=O.

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

The InChIKey is BAOAXGTVQJMJOX-NNOMWUOSSA-N. The full InChI is InChI=1S/C35H34ClF8N9O3/c1-31(2,3)16-33(21-7-4-18(5-8-21)20-13-46-26(47-14-20)34(39,40)41)27(54)52(29(45)50-33)24(15-56-30(55)51-32(10-11-32)35(42,43)44)19-6-9-23(36)22(12-19)25-48-17-49-53(25)28(37)38/h4-9,13-14,17,22,24,28H,10-12,15-16H2,1-3H3,(H2,45,50)(H,51,55)/t22?,24-,33-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 816.15 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]imidazol-1-yl]-2-[4-chloro-5-[2-(difluoromethyl)-1,2,4-triazol-3-yl]cyclohexa-1,3-dien-1-yl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 142558886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).