N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C26H28F6N4O3S — CID 130277923

About N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 130277923) has the molecular formula C26H28F6N4O3S and a molecular weight of 590.59 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• PubChem CID: 130277923
• Molecular Formula: C26H28F6N4O3S
• Molecular Weight: 590.59 g/mol
• Exact Mass: 590.18
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(CC(F)(F)F)CC2)cc1
• InChI: InChI=1S/C26H28F6N4O3S/c1-2-40(38,39)20-6-3-17(4-7-20)14-33-23(37)19-5-8-22-21(13-19)34-24(26(30,31)32)36(22)15-18-9-11-35(12-10-18)16-25(27,28)29/h3-8,13,18H,2,9-12,14-16H2,1H3,(H,33,37)
• InChIKey: HMSRYPVHKLQREP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 130277923) is N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

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

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCN(CC(F)(F)F)CC2)cc1.

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

The InChIKey is HMSRYPVHKLQREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N4O3S/c1-2-40(38,39)20-6-3-17(4-7-20)14-33-23(37)19-5-8-22-21(13-19)34-24(26(30,31)32)36(22)15-18-9-11-35(12-10-18)16-25(27,28)29/h3-8,13,18H,2,9-12,14-16H2,1H3,(H,33,37).

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

N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 590.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 130277923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).