[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate

C₃₆H₃₇ClF₈N₁₀O₃ — CID 155110359

About [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 155110359) has the molecular formula C₃₆H₃₇ClF₈N₁₀O₃ and a molecular weight of 845.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 155110359
• Molecular Formula: C₃₆H₃₇ClF₈N₁₀O₃
• Molecular Weight: 845.20 g/mol
• Exact Mass: 844.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(C)(C[C@]1(C2(C)C=CC(c3cnn(C4CC4)n3)=CC2)N=C(N)N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C36H37ClF8N10O3/c1-31(2,35(40,41)42)17-34(32(3)10-8-19(9-11-32)24-15-48-55(52-24)21-5-6-21)27(56)53(29(46)50-34)25(16-58-30(57)51-33(12-13-33)36(43,44)45)20-4-7-23(37)22(14-20)26-47-18-49-54(26)28(38)39/h4,7-10,14-15,18,21,25,28H,5-6,11-13,16-17H2,1-3H3,(H2,46,50)(H,51,57)/t25-,32?,34+/m1/s1
• InChIKey: AKTFIFCSGQATPW-RKDHWJPMSA-N
• XLogP: 7.71
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.20
LogP ≤ 5	7.71
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-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate (CID 155110359) is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate is CC(C)(C[C@]1(C2(C)C=CC(c3cnn(C4CC4)n3)=CC2)N=C(N)N([C@H](COC(=O)NC2(C(F)(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-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is AKTFIFCSGQATPW-RKDHWJPMSA-N. The full InChI is InChI=1S/C36H37ClF8N10O3/c1-31(2,35(40,41)42)17-34(32(3)10-8-19(9-11-32)24-15-48-55(52-24)21-5-6-21)27(56)53(29(46)50-34)25(16-58-30(57)51-33(12-13-33)36(43,44)45)20-4-7-23(37)22(14-20)26-47-18-49-54(26)28(38)39/h4,7-10,14-15,18,21,25,28H,5-6,11-13,16-17H2,1-3H3,(H2,46,50)(H,51,57)/t25-,32?,34+/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 845.20 g/mol, XLogP of 7.71, 12 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-[4-(2-cyclopropyltriazol-4-yl)-1-methylcyclohexa-2,4-dien-1-yl]-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-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 155110359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155110359 — identifiers, structure, computed properties (public domain)

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