2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

C27H38F3N3O4S — CID 146286516

About 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286516) has the molecular formula C27H38F3N3O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
• PubChem CID: 146286516
• Molecular Formula: C27H38F3N3O4S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
• SMILES: CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)n1-c1ccc(CC(C)(C)C(F)(F)F)c(OC)c1
• InChI: InChI=1S/C27H38F3N3O4S/c1-7-23-32-24(25(34)31-16-18-8-12-21(13-9-18)38(6,35)36)17(2)33(23)20-11-10-19(22(14-20)37-5)15-26(3,4)27(28,29)30/h10-11,14,18,21H,7-9,12-13,15-16H2,1-6H3,(H,31,34)
• InChIKey: FHOSSUWVILOZFC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The IUPAC name of 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286516) is 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

What is the SMILES notation for 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The canonical SMILES for 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(C)n1-c1ccc(CC(C)(C)C(F)(F)F)c(OC)c1.

What is the InChIKey of 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The InChIKey is FHOSSUWVILOZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3N3O4S/c1-7-23-32-24(25(34)31-16-18-8-12-21(13-9-18)38(6,35)36)17(2)33(23)20-11-10-19(22(14-20)37-5)15-26(3,4)27(28,29)30/h10-11,14,18,21H,7-9,12-13,15-16H2,1-6H3,(H,31,34).

What are the key properties of 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[3-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-5-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).