1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide

C29H28F3N3O5S — CID 146403525

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(Cc2ccc(OC(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H28F3N3O5S/c1-2-41(38,39)23-12-5-19(6-13-23)25(17-36)34-28(37)20-7-14-26-24(16-20)33-27(35(26)21-8-9-21)15-18-3-10-22(11-4-18)40-29(30,31)32/h3-7,10-14,16,21,25,36H,2,8-9,15,17H2,1H3,(H,34,37)/t25-/m0/s1
InChIKeyKYZWHSJWGAUEEV-VWLOTQADSA-N
MW587.62 g/mol
LogP5.12
Rot. Bonds10

About 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 146403525) has the molecular formula C29H28F3N3O5S and a molecular weight of 587.62 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID146403525
Molecular FormulaC29H28F3N3O5S
Molecular Weight587.62 g/mol
Exact Mass587.17
IUPAC Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(Cc2ccc(OC(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H28F3N3O5S/c1-2-41(38,39)23-12-5-19(6-13-23)25(17-36)34-28(37)20-7-14-26-24(16-20)33-27(35(26)21-8-9-21)15-18-3-10-22(11-4-18)40-29(30,31)32/h3-7,10-14,16,21,25,36H,2,8-9,15,17H2,1H3,(H,34,37)/t25-/m0/s1
InChIKeyKYZWHSJWGAUEEV-VWLOTQADSA-N
XLogP5.12
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]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

Related Compounds

(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethanol;1-cyclopropyl-2-[dideuterio-[5-(trifluoromethyl)pyrazol-1-yl]methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]indole-5-carboxamide
CID 160560302
2-[(3,3-difluorocyclobutyl)methoxy]-1-ethyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
CID 146403474
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-1-[[4-(trifluoromethyl)cyclohexyl]methoxy]isoquinoline-6-carboxamide
CID 135332763
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 166644447
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzamide
CID 156774656
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[5-(trifluoromethyl)pyridine-2-carbonyl]indole-5-carboxamide
CID 126522245
N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 175162677
4-acetyl-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 163208050
1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 130277476
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522242
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-4-[3-[[4-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]benzamide
CID 166646550
2-cyclopropyl-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
CID 146256879

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide (CID 146403525) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(Cc2ccc(OC(F)(F)F)cc2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is KYZWHSJWGAUEEV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F3N3O5S/c1-2-41(38,39)23-12-5-19(6-13-23)25(17-36)34-28(37)20-7-14-26-24(16-20)33-27(35(26)21-8-9-21)15-18-3-10-22(11-4-18)40-29(30,31)32/h3-7,10-14,16,21,25,36H,2,8-9,15,17H2,1H3,(H,34,37)/t25-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).