1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide

C29H34F3N3O5S — CID 162070831

About 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide

1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide (PubChem CID 162070831) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
• PubChem CID: 162070831
• Molecular Formula: C29H34F3N3O5S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.22
• IUPAC Name: 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide
• SMILES: CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2nc(C(C)(C)C)n(Cc3ccc(C(C)=O)cc3C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C29H34F3N3O5S/c1-7-41(39,40)22-12-10-19(11-13-22)24(16-36)33-26(38)25-17(2)35(27(34-25)28(4,5)6)15-21-9-8-20(18(3)37)14-23(21)29(30,31)32/h8-14,24,36H,7,15-16H2,1-6H3,(H,33,38)/t24-/m0/s1
• InChIKey: ZBBCRDPKLNIXEW-DEOSSOPVSA-N
• XLogP: 5.02
• TPSA: 118.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide?

The IUPAC name of 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide (CID 162070831) is 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide.

What is the SMILES notation for 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide?

The canonical SMILES for 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2nc(C(C)(C)C)n(Cc3ccc(C(C)=O)cc3C(F)(F)F)c2C)cc1.

What is the InChIKey of 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide?

The InChIKey is ZBBCRDPKLNIXEW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-7-41(39,40)22-12-10-19(11-13-22)24(16-36)33-26(38)25-17(2)35(27(34-25)28(4,5)6)15-21-9-8-20(18(3)37)14-23(21)29(30,31)32/h8-14,24,36H,7,15-16H2,1-6H3,(H,33,38)/t24-/m0/s1.

What are the key properties of 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide?

1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-acetyl-2-(trifluoromethyl)phenyl]methyl]-2-tert-butyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-5-methylimidazole-4-carboxamide is sourced from PubChem (CID 162070831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).