N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C26H24F3N3O4S — CID 146256857

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc(OC)c2)cc1
InChIInChI=1S/C26H24F3N3O4S/c1-3-37(34,35)21-10-7-17(8-11-21)15-30-24(33)19-9-12-23-22(14-19)31-25(26(27,28)29)32(23)16-18-5-4-6-20(13-18)36-2/h4-14H,3,15-16H2,1-2H3,(H,30,33)
InChIKeyXRILUCQMRRPVIS-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.84
Rot. Bonds8

About N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 146256857) has the molecular formula C26H24F3N3O4S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID146256857
Molecular FormulaC26H24F3N3O4S
Molecular Weight531.56 g/mol
Exact Mass531.14
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc(OC)c2)cc1
InChIInChI=1S/C26H24F3N3O4S/c1-3-37(34,35)21-10-7-17(8-11-21)15-30-24(33)19-9-12-23-22(14-19)31-25(26(27,28)29)32(23)16-18-5-4-6-20(13-18)36-2/h4-14H,3,15-16H2,1-2H3,(H,30,33)
InChIKeyXRILUCQMRRPVIS-UHFFFAOYSA-N
XLogP4.84
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 146256857) is N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3Cc2cccc(OC)c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is XRILUCQMRRPVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4S/c1-3-37(34,35)21-10-7-17(8-11-21)15-30-24(33)19-9-12-23-22(14-19)31-25(26(27,28)29)32(23)16-18-5-4-6-20(13-18)36-2/h4-14H,3,15-16H2,1-2H3,(H,30,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 531.56 g/mol, XLogP of 4.84, 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-[(3-methoxyphenyl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146256857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).