[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate

C33H35F3N4O5S — CID 67755778

IUPAC[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
SMILESCCCCc1nc2ccc(NC(=O)C3CCCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H35F3N4O5S/c1-2-3-13-30-38-27-19-18-25(37-31(41)24-9-5-4-6-10-24)20-28(27)40(30)21-22-14-16-23(17-15-22)26-11-7-8-12-29(26)45-32(42)39-46(43,44)33(34,35)36/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,41)(H,39,42)
InChIKeyYPBZORIHAREWAI-UHFFFAOYSA-N
MW656.73 g/mol
LogP7.55
Rot. Bonds10

About [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate

[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate (PubChem CID 67755778) has the molecular formula C33H35F3N4O5S and a molecular weight of 656.73 g/mol. Its IUPAC name is [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate.

Molecular Properties

Compound Name[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
PubChem CID67755778
Molecular FormulaC33H35F3N4O5S
Molecular Weight656.73 g/mol
Exact Mass656.23
IUPAC Name[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
SMILESCCCCc1nc2ccc(NC(=O)C3CCCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C33H35F3N4O5S/c1-2-3-13-30-38-27-19-18-25(37-31(41)24-9-5-4-6-10-24)20-28(27)40(30)21-22-14-16-23(17-15-22)26-11-7-8-12-29(26)45-32(42)39-46(43,44)33(34,35)36/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,41)(H,39,42)
InChIKeyYPBZORIHAREWAI-UHFFFAOYSA-N
XLogP7.55
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.73
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757642
tert-butyl [2-[4-[[2-butyl-6-(cyclopentanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67755933
[2-[4-[[2-butyl-6-[(4-cyclohexylcyclohexanecarbonyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate;2,2,2-trifluoroacetic acid
CID 67692148
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
[2-[4-[[2-butyl-6-[butyl(methyl)carbamoyl]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757831
[2-[4-[(2-butyl-7-cyanobenzimidazol-1-yl)methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate
CID 67757271
2-butyl-N-cyclohexyl-3-[[4-[2-(trifluoromethylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54003363
[2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate
CID 67756950
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-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] ethyl carbonate
CID 67757750
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
tert-butyl 2-[4-[[2-butyl-6-(2-cyclohexylethylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572787

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate (CID 67755778) is [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate is CCCCc1nc2ccc(NC(=O)C3CCCCC3)cc2n1Cc1ccc(-c2ccccc2OC(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is YPBZORIHAREWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O5S/c1-2-3-13-30-38-27-19-18-25(37-31(41)24-9-5-4-6-10-24)20-28(27)40(30)21-22-14-16-23(17-15-22)26-11-7-8-12-29(26)45-32(42)39-46(43,44)33(34,35)36/h7-8,11-12,14-20,24H,2-6,9-10,13,21H2,1H3,(H,37,41)(H,39,42).
What are the key properties of [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate?
[2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 656.73 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[2-butyl-6-(cyclohexanecarbonylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 67755778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).