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

C29H34F3N3O5S — CID 126558091

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(COC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C29H34F3N3O5S/c1-2-41(38,39)23-12-3-18(4-13-23)25(16-36)34-28(37)19-5-14-26-24(15-19)33-27(35(26)21-8-9-21)17-40-22-10-6-20(7-11-22)29(30,31)32/h3-5,12-15,20-22,25,36H,2,6-11,16-17H2,1H3,(H,34,37)/t20?,22?,25-/m0/s1
InChIKeyOPVMIQJDAOQVFU-YNJPUODISA-N
MW593.67 g/mol
LogP5.27
Rot. Bonds10

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

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide (PubChem CID 126558091) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide
PubChem CID126558091
Molecular FormulaC29H34F3N3O5S
Molecular Weight593.67 g/mol
Exact Mass593.22
IUPAC Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(COC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C29H34F3N3O5S/c1-2-41(38,39)23-12-3-18(4-13-23)25(16-36)34-28(37)19-5-14-26-24(15-19)33-27(35(26)21-8-9-21)17-40-22-10-6-20(7-11-22)29(30,31)32/h3-5,12-15,20-22,25,36H,2,6-11,16-17H2,1H3,(H,34,37)/t20?,22?,25-/m0/s1
InChIKeyOPVMIQJDAOQVFU-YNJPUODISA-N
XLogP5.27
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 55.27
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)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide (CID 126558091) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(COC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide?
The InChIKey is OPVMIQJDAOQVFU-YNJPUODISA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-2-41(38,39)23-12-3-18(4-13-23)25(16-36)34-28(37)19-5-14-26-24(15-19)33-27(35(26)21-8-9-21)17-40-22-10-6-20(7-11-22)29(30,31)32/h3-5,12-15,20-22,25,36H,2,6-11,16-17H2,1H3,(H,34,37)/t20?,22?,25-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 5.27, 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)cyclohexyl]oxymethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126558091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).