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

C25H34F3N3O4S — CID 146286567

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

2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286567) has the molecular formula C25H34F3N3O4S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
• PubChem CID: 146286567
• Molecular Formula: C25H34F3N3O4S
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.22
• IUPAC Name: 2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
• SMILES: CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)cn1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC
• InChI: InChI=1S/C25H34F3N3O4S/c1-5-23-30-20(24(32)29-14-17-6-9-19(10-7-17)36(4,33)34)15-31(23)21-11-8-18(13-22(21)35-3)12-16(2)25(26,27)28/h8,11,13,15-17,19H,5-7,9-10,12,14H2,1-4H3,(H,29,32)/t16-,17?,19?/m1/s1
• InChIKey: HPFGQPDUPLKPHG-LRYGQEGESA-N
• XLogP: 4.52
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286567) is 2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

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

The canonical SMILES for 2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)cn1-c1ccc(C[C@@H](C)C(F)(F)F)cc1OC.

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

The InChIKey is HPFGQPDUPLKPHG-LRYGQEGESA-N. The full InChI is InChI=1S/C25H34F3N3O4S/c1-5-23-30-20(24(32)29-14-17-6-9-19(10-7-17)36(4,33)34)15-31(23)21-11-8-18(13-22(21)35-3)12-16(2)25(26,27)28/h8,11,13,15-17,19H,5-7,9-10,12,14H2,1-4H3,(H,29,32)/t16-,17?,19?/m1/s1.

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

2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 529.63 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[2-methoxy-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).