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

C29H28F3N3O5S — CID 146403498

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OCc2ccc(C(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H28F3N3O5S/c1-2-41(38,39)23-12-5-19(6-13-23)25(16-36)33-27(37)20-7-14-26-24(15-20)34-28(35(26)22-10-11-22)40-17-18-3-8-21(9-4-18)29(30,31)32/h3-9,12-15,22,25,36H,2,10-11,16-17H2,1H3,(H,33,37)/t25-/m0/s1
InChIKeyKSIJRIKEBARTAP-VWLOTQADSA-N
MW587.62 g/mol
LogP5.23
Rot. Bonds10

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

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide (PubChem CID 146403498) 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-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide
PubChem CID146403498
Molecular FormulaC29H28F3N3O5S
Molecular Weight587.62 g/mol
Exact Mass587.17
IUPAC Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OCc2ccc(C(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H28F3N3O5S/c1-2-41(38,39)23-12-5-19(6-13-23)25(16-36)33-27(37)20-7-14-26-24(15-20)34-28(35(26)22-10-11-22)40-17-18-3-8-21(9-4-18)29(30,31)32/h3-9,12-15,22,25,36H,2,10-11,16-17H2,1H3,(H,33,37)/t25-/m0/s1
InChIKeyKSIJRIKEBARTAP-VWLOTQADSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide (CID 146403498) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OCc2ccc(C(F)(F)F)cc2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide?
The InChIKey is KSIJRIKEBARTAP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F3N3O5S/c1-2-41(38,39)23-12-5-19(6-13-23)25(16-36)33-27(37)20-7-14-26-24(15-20)34-28(35(26)22-10-11-22)40-17-18-3-8-21(9-4-18)29(30,31)32/h3-9,12-15,22,25,36H,2,10-11,16-17H2,1H3,(H,33,37)/t25-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 5.23, 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-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).