[(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid

C36H34ClF7N10O5 — CID 155213343

About [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid

[(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid (PubChem CID 155213343) has the molecular formula C36H34ClF7N10O5 and a molecular weight of 855.17 g/mol. Its IUPAC name is [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid
• PubChem CID: 155213343
• Molecular Formula: C36H34ClF7N10O5
• Molecular Weight: 855.17 g/mol
• Exact Mass: 854.23
• IUPAC Name: [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid
• SMILES: CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(NC(=O)O)N(C(COC(=O)NC2(C(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C36H34ClF7N10O5/c1-33(2,36(42,43)44)16-35(20-6-3-18(4-7-20)24-14-46-54(51-24)21-8-9-21)28(55)52(30(49-35)48-31(56)57)25(15-59-32(58)50-34(11-12-34)27(38)39)19-5-10-23(37)22(13-19)26-45-17-47-53(26)29(40)41/h3-7,10,13-14,17,21,25,27,29H,8-9,11-12,15-16H2,1-2H3,(H,48,49)(H,50,58)(H,56,57)/t25?,35-/m1/s1
• InChIKey: WYHPIVCRSKRKRH-XEEGOLBASA-N
• XLogP: 7.49
• TPSA: 181.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.17
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid?

The IUPAC name of [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid (CID 155213343) is [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid.

What is the SMILES notation for [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid?

The canonical SMILES for [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid is CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(NC(=O)O)N(C(COC(=O)NC2(C(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O)C(F)(F)F.

What is the InChIKey of [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid?

The InChIKey is WYHPIVCRSKRKRH-XEEGOLBASA-N. The full InChI is InChI=1S/C36H34ClF7N10O5/c1-33(2,36(42,43)44)16-35(20-6-3-18(4-7-20)24-14-46-54(51-24)21-8-9-21)28(55)52(30(49-35)48-31(56)57)25(15-59-32(58)50-34(11-12-34)27(38)39)19-5-10-23(37)22(13-19)26-45-17-47-53(26)29(40)41/h3-7,10,13-14,17,21,25,27,29H,8-9,11-12,15-16H2,1-2H3,(H,48,49)(H,50,58)(H,56,57)/t25?,35-/m1/s1.

What are the key properties of [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid?

[(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid has a molecular weight of 855.17 g/mol, XLogP of 7.49, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-1-[1-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]-2-[[1-(difluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-2-yl]carbamic acid is sourced from PubChem (CID 155213343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).