N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C26H22F6N4O4S — CID 146256845

About N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 146256845) has the molecular formula C26H22F6N4O4S and a molecular weight of 600.54 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• PubChem CID: 146256845
• Molecular Formula: C26H22F6N4O4S
• Molecular Weight: 600.54 g/mol
• Exact Mass: 600.13
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc(=O)n2CC(F)(F)F)cc1
• InChI: InChI=1S/C26H22F6N4O4S/c1-2-41(39,40)19-9-6-16(7-10-19)13-33-23(38)17-8-11-21-20(12-17)34-24(26(30,31)32)35(21)14-18-4-3-5-22(37)36(18)15-25(27,28)29/h3-12H,2,13-15H2,1H3,(H,33,38)
• InChIKey: RLXOHSYPWHFGLM-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 103.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 146256845) is N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc(=O)n2CC(F)(F)F)cc1.

What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?

The InChIKey is RLXOHSYPWHFGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N4O4S/c1-2-41(39,40)19-9-6-16(7-10-19)13-33-23(38)17-8-11-21-20(12-17)34-24(26(30,31)32)35(21)14-18-4-3-5-22(37)36(18)15-25(27,28)29/h3-12H,2,13-15H2,1H3,(H,33,38).

What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?

N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 600.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[[6-oxo-1-(2,2,2-trifluoroethyl)-2-pyridinyl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146256845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).