5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide

C24H29ClF5N3O2 — CID 153296346

About 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide

5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 153296346) has the molecular formula C24H29ClF5N3O2 and a molecular weight of 521.96 g/mol. Its IUPAC name is 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide
• PubChem CID: 153296346
• Molecular Formula: C24H29ClF5N3O2
• Molecular Weight: 521.96 g/mol
• Exact Mass: 521.19
• IUPAC Name: 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide
• SMILES: CCc1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)n1-c1c(F)cc(CC(C)C(F)(F)F)cc1F
• InChI: InChI=1S/C24H29ClF5N3O2/c1-4-18-32-19(22(34)31-12-23(35)7-5-13(2)6-8-23)21(25)33(18)20-16(26)10-15(11-17(20)27)9-14(3)24(28,29)30/h10-11,13-14,35H,4-9,12H2,1-3H3,(H,31,34)
• InChIKey: NFPYGTRNWWGFMY-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.96
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide?

The IUPAC name of 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide (CID 153296346) is 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide.

What is the SMILES notation for 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide?

The canonical SMILES for 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2(O)CCC(C)CC2)c(Cl)n1-c1c(F)cc(CC(C)C(F)(F)F)cc1F.

What is the InChIKey of 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide?

The InChIKey is NFPYGTRNWWGFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF5N3O2/c1-4-18-32-19(22(34)31-12-23(35)7-5-13(2)6-8-23)21(25)33(18)20-16(26)10-15(11-17(20)27)9-14(3)24(28,29)30/h10-11,13-14,35H,4-9,12H2,1-3H3,(H,31,34).

What are the key properties of 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide?

5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 521.96 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[2,6-difluoro-4-(3,3,3-trifluoro-2-methylpropyl)phenyl]-2-ethyl-N-[(1-hydroxy-4-methylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 153296346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).