2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

C33H35F3N4O4S — CID 54003363

IUPAC2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCCc1nc2ccc(C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H35F3N4O4S/c1-2-3-13-30-38-28-19-18-24(31(41)37-25-9-5-4-6-10-25)20-29(28)40(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)32(42)39-45(43,44)33(34,35)36/h7-8,11-12,14-20,25H,2-6,9-10,13,21H2,1H3,(H,37,41)(H,39,42)
InChIKeyKNEFKRPRWVAVQF-UHFFFAOYSA-N
MW640.73 g/mol
LogP6.74
Rot. Bonds10

About 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 54003363) has the molecular formula C33H35F3N4O4S and a molecular weight of 640.73 g/mol. Its IUPAC name is 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID54003363
Molecular FormulaC33H35F3N4O4S
Molecular Weight640.73 g/mol
Exact Mass640.23
IUPAC Name2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCCc1nc2ccc(C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H35F3N4O4S/c1-2-3-13-30-38-28-19-18-24(31(41)37-25-9-5-4-6-10-25)20-29(28)40(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)32(42)39-45(43,44)33(34,35)36/h7-8,11-12,14-20,25H,2-6,9-10,13,21H2,1H3,(H,37,41)(H,39,42)
InChIKeyKNEFKRPRWVAVQF-UHFFFAOYSA-N
XLogP6.74
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54070946
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67755778
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787
2-butyl-N-(2-hydroxycyclohexyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 15661987
[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757831
tert-butyl 2-[4-[[2-butyl-6-[cyclohexylcarbamoyl(ethyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 86749694
tert-butyl 2-[4-[[6-(2-anilinoethylcarbamoyl)-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572326
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533
2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54502111

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 54003363) is 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCCc1nc2ccc(C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is KNEFKRPRWVAVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O4S/c1-2-3-13-30-38-28-19-18-24(31(41)37-25-9-5-4-6-10-25)20-29(28)40(30)21-22-14-16-23(17-15-22)26-11-7-8-12-27(26)32(42)39-45(43,44)33(34,35)36/h7-8,11-12,14-20,25H,2-6,9-10,13,21H2,1H3,(H,37,41)(H,39,42).
What are the key properties of 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 640.73 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 54003363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).