5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

C25H35ClF3N3O4S — CID 146286730

About 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286730) has the molecular formula C25H35ClF3N3O4S and a molecular weight of 566.09 g/mol. Its IUPAC name is 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
• PubChem CID: 146286730
• Molecular Formula: C25H35ClF3N3O4S
• Molecular Weight: 566.09 g/mol
• Exact Mass: 565.20
• IUPAC Name: 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
• SMILES: CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)n1C1=C(OC)C=C(CC(C)C(F)(F)F)CC1
• InChI: InChI=1S/C25H35ClF3N3O4S/c1-5-21-31-22(24(33)30-14-16-6-9-18(10-7-16)37(4,34)35)23(26)32(21)19-11-8-17(13-20(19)36-3)12-15(2)25(27,28)29/h13,15-16,18H,5-12,14H2,1-4H3,(H,30,33)
• InChIKey: ZWRLTJUAUWWIGU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 90.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.09
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The IUPAC name of 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286730) is 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

What is the SMILES notation for 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The canonical SMILES for 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)n1C1=C(OC)C=C(CC(C)C(F)(F)F)CC1.

What is the InChIKey of 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

The InChIKey is ZWRLTJUAUWWIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClF3N3O4S/c1-5-21-31-22(24(33)30-14-16-6-9-18(10-7-16)37(4,34)35)23(26)32(21)19-11-8-17(13-20(19)36-3)12-15(2)25(27,28)29/h13,15-16,18H,5-12,14H2,1-4H3,(H,30,33).

What are the key properties of 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide?

5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 566.09 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2-methylpropyl)cyclohexa-1,3-dien-1-yl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).