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

C37H36ClF6N7O5S — CID 139305455

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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 139305455) has the molecular formula C37H36ClF6N7O5S and a molecular weight of 840.25 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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: 139305455
• Molecular Formula: C37H36ClF6N7O5S
• Molecular Weight: 840.25 g/mol
• Exact Mass: 839.21
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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(-c3cccc(S(C)(=O)=O)c3)c(F)c2)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/C37H36ClF6N7O5S/c1-34(2,3)18-36(22-9-10-24(26(39)16-22)20-6-5-7-23(14-20)57(4,54)55)31(52)50(32(45)48-36)28(17-56-33(53)49-35(12-13-35)37(42,43)44)21-8-11-25(38)27(15-21)51-30(29(40)41)46-19-47-51/h5-11,14-16,19,28-29H,12-13,17-18H2,1-4H3,(H2,45,48)(H,49,53)/t28-,36-/m1/s1
• InChIKey: HFWTVTRTAINKMO-XVODIUIHSA-N
• XLogP: 7.42
• TPSA: 161.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.25
LogP ≤ 5	7.42
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)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 139305455) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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(-c3cccc(S(C)(=O)=O)c3)c(F)c2)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)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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 HFWTVTRTAINKMO-XVODIUIHSA-N. The full InChI is InChI=1S/C37H36ClF6N7O5S/c1-34(2,3)18-36(22-9-10-24(26(39)16-22)20-6-5-7-23(14-20)57(4,54)55)31(52)50(32(45)48-36)28(17-56-33(53)49-35(12-13-35)37(42,43)44)21-8-11-25(38)27(15-21)51-30(29(40)41)46-19-47-51/h5-11,14-16,19,28-29H,12-13,17-18H2,1-4H3,(H2,45,48)(H,49,53)/t28-,36-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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-(2,2-dimethylpropyl)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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 840.25 g/mol, XLogP of 7.42, 11 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)-4-[3-fluoro-4-(3-methylsulfonylphenyl)phenyl]-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 139305455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).