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

C29H26F3N3O5S — CID 126556429

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H26F3N3O5S/c1-2-41(39,40)22-12-5-17(6-13-22)24(16-36)34-28(38)19-7-14-25-23(15-19)33-27(35(25)21-10-11-21)26(37)18-3-8-20(9-4-18)29(30,31)32/h3-9,12-15,21,24,36H,2,10-11,16H2,1H3,(H,34,38)/t24-/m0/s1
InChIKeyDBGITYIOWZICLT-DEOSSOPVSA-N
MW585.60 g/mol
LogP4.88
Rot. Bonds9

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

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide (PubChem CID 126556429) has the molecular formula C29H26F3N3O5S and a molecular weight of 585.60 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide
PubChem CID126556429
Molecular FormulaC29H26F3N3O5S
Molecular Weight585.60 g/mol
Exact Mass585.15
IUPAC Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1
InChIInChI=1S/C29H26F3N3O5S/c1-2-41(39,40)22-12-5-17(6-13-22)24(16-36)34-28(38)19-7-14-25-23(15-19)33-27(35(25)21-10-11-21)26(37)18-3-8-20(9-4-18)29(30,31)32/h3-9,12-15,21,24,36H,2,10-11,16H2,1H3,(H,34,38)/t24-/m0/s1
InChIKeyDBGITYIOWZICLT-DEOSSOPVSA-N
XLogP4.88
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.60
LogP ≤ 54.88
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)benzoyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide (CID 126556429) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(C(=O)c2ccc(C(F)(F)F)cc2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide?
The InChIKey is DBGITYIOWZICLT-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H26F3N3O5S/c1-2-41(39,40)22-12-5-17(6-13-22)24(16-36)34-28(38)19-7-14-25-23(15-19)33-27(35(25)21-10-11-21)26(37)18-3-8-20(9-4-18)29(30,31)32/h3-9,12-15,21,24,36H,2,10-11,16H2,1H3,(H,34,38)/t24-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)benzoyl]benzimidazole-5-carboxamide has a molecular weight of 585.60 g/mol, XLogP of 4.88, 9 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)benzoyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126556429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).