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

C₃₆H₃₇ClF₈N₁₀O₃ — CID 155110413

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 155110413) has the molecular formula C₃₆H₃₇ClF₈N₁₀O₃ and a molecular weight of 845.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 155110413
• Molecular Formula: C₃₆H₃₇ClF₈N₁₀O₃
• Molecular Weight: 845.20 g/mol
• Exact Mass: 844.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C)C[C@]1(C2C=CC(c3cn(C4(C(F)(F)F)CC4)nn3)=CC2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C36H37ClF8N10O3/c1-31(2,3)17-34(21-7-4-19(5-8-21)23-15-53(52-51-23)33(12-13-33)36(43,44)45)28(56)54(29(46)49-34)25(16-58-30(57)50-32(10-11-32)35(40,41)42)20-6-9-22(37)24(14-20)55-27(26(38)39)47-18-48-55/h4-7,9,14-15,18,21,25-26H,8,10-13,16-17H2,1-3H3,(H2,46,49)(H,50,57)/t21?,25-,34-/m1/s1
• InChIKey: YNQMGWPXLYOOSJ-UQXVEKKWSA-N
• XLogP: 7.36
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.20
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 155110413) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]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-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C)C[C@]1(C2C=CC(c3cn(C4(C(F)(F)F)CC4)nn3)=CC2)N=C(N)N([C@H](COC(=O)NC2(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-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is YNQMGWPXLYOOSJ-UQXVEKKWSA-N. The full InChI is InChI=1S/C36H37ClF8N10O3/c1-31(2,3)17-34(21-7-4-19(5-8-21)23-15-53(52-51-23)33(12-13-33)36(43,44)45)28(56)54(29(46)49-34)25(16-58-30(57)50-32(10-11-32)35(40,41)42)20-6-9-22(37)24(14-20)55-27(26(38)39)47-18-48-55/h4-7,9,14-15,18,21,25-26H,8,10-13,16-17H2,1-3H3,(H2,46,49)(H,50,57)/t21?,25-,34-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-[4-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 845.20 g/mol, XLogP of 7.36, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]cyclohexa-2,4-dien-1-yl]imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 155110413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155110413 — identifiers, structure, computed properties (public domain)

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