5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

C23H30ClF3N4O4S — CID 146286639

About 5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide

5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (PubChem CID 146286639) has the molecular formula C23H30ClF3N4O4S and a molecular weight of 551.03 g/mol. Its IUPAC name is 5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
• PubChem CID: 146286639
• Molecular Formula: C23H30ClF3N4O4S
• Molecular Weight: 551.03 g/mol
• Exact Mass: 550.16
• IUPAC Name: 5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
• SMILES: CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)n1-c1ccc(NCC(F)(F)F)cc1OC
• InChI: InChI=1S/C23H30ClF3N4O4S/c1-4-19-30-20(22(32)28-12-14-5-8-16(9-6-14)36(3,33)34)21(24)31(19)17-10-7-15(11-18(17)35-2)29-13-23(25,26)27/h7,10-11,14,16,29H,4-6,8-9,12-13H2,1-3H3,(H,28,32)
• InChIKey: IEKOJMJVOMBODN-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.03
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide (CID 146286639) is 5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide.

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

The canonical SMILES for 5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is CCc1nc(C(=O)NCC2CCC(S(C)(=O)=O)CC2)c(Cl)n1-c1ccc(NCC(F)(F)F)cc1OC.

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

The InChIKey is IEKOJMJVOMBODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF3N4O4S/c1-4-19-30-20(22(32)28-12-14-5-8-16(9-6-14)36(3,33)34)21(24)31(19)17-10-7-15(11-18(17)35-2)29-13-23(25,26)27/h7,10-11,14,16,29H,4-6,8-9,12-13H2,1-3H3,(H,28,32).

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

5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide has a molecular weight of 551.03 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-ethyl-1-[2-methoxy-4-(2,2,2-trifluoroethylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 146286639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).