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

C35H35ClF6N10O3 — CID 138552543

About [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138552543) has the molecular formula C35H35ClF6N10O3 and a molecular weight of 793.17 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138552543
• Molecular Formula: C35H35ClF6N10O3
• Molecular Weight: 793.17 g/mol
• Exact Mass: 792.25
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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(c2ccc(-c3cnn(C4CC4)n3)cc2F)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/C35H35ClF6N10O3/c1-32(2,3)16-34(21-8-4-18(12-23(21)37)24-14-45-52(49-24)20-6-7-20)29(53)50(30(43)47-34)26(15-55-31(54)48-33(10-11-33)35(40,41)42)19-5-9-22(36)25(13-19)51-28(27(38)39)44-17-46-51/h4-5,8-9,12-14,17,20,26-27H,6-7,10-11,15-16H2,1-3H3,(H2,43,47)(H,48,54)/t26-,34-/m1/s1
• InChIKey: UVFXOSXTUAZJKS-OOXUFLSTSA-N
• XLogP: 6.94
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.17
LogP ≤ 5	6.94
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)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552543) is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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(c2ccc(-c3cnn(C4CC4)n3)cc2F)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-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is UVFXOSXTUAZJKS-OOXUFLSTSA-N. The full InChI is InChI=1S/C35H35ClF6N10O3/c1-32(2,3)16-34(21-8-4-18(12-23(21)37)24-14-45-52(49-24)20-6-7-20)29(53)50(30(43)47-34)26(15-55-31(54)48-33(10-11-33)35(40,41)42)19-5-9-22(36)25(13-19)51-28(27(38)39)44-17-46-51/h4-5,8-9,12-14,17,20,26-27H,6-7,10-11,15-16H2,1-3H3,(H2,43,47)(H,48,54)/t26-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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 793.17 g/mol, XLogP of 6.94, 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-[4-(2-cyclopropyltriazol-4-yl)-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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 138552543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).