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

C28H33F2N3O5S — CID 146403509

IUPAC1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OCC2CCC(F)(F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H33F2N3O5S/c1-2-39(36,37)22-8-3-19(4-9-22)24(16-34)31-26(35)20-5-10-25-23(15-20)32-27(33(25)21-6-7-21)38-17-18-11-13-28(29,30)14-12-18/h3-5,8-10,15,18,21,24,34H,2,6-7,11-14,16-17H2,1H3,(H,31,35)/t24-/m0/s1
InChIKeySWUMZQYMSDDTBN-DEOSSOPVSA-N
MW561.65 g/mol
LogP4.83
Rot. Bonds10

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

1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (PubChem CID 146403509) has the molecular formula C28H33F2N3O5S and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
PubChem CID146403509
Molecular FormulaC28H33F2N3O5S
Molecular Weight561.65 g/mol
Exact Mass561.21
IUPAC Name1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OCC2CCC(F)(F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H33F2N3O5S/c1-2-39(36,37)22-8-3-19(4-9-22)24(16-34)31-26(35)20-5-10-25-23(15-20)32-27(33(25)21-6-7-21)38-17-18-11-13-28(29,30)14-12-18/h3-5,8-10,15,18,21,24,34H,2,6-7,11-14,16-17H2,1H3,(H,31,35)/t24-/m0/s1
InChIKeySWUMZQYMSDDTBN-DEOSSOPVSA-N
XLogP4.83
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide (CID 146403509) is 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OCC2CCC(F)(F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
The InChIKey is SWUMZQYMSDDTBN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33F2N3O5S/c1-2-39(36,37)22-8-3-19(4-9-22)24(16-34)31-26(35)20-5-10-25-23(15-20)32-27(33(25)21-6-7-21)38-17-18-11-13-28(29,30)14-12-18/h3-5,8-10,15,18,21,24,34H,2,6-7,11-14,16-17H2,1H3,(H,31,35)/t24-/m0/s1.
What are the key properties of 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide?
1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(4,4-difluorocyclohexyl)methoxy]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).