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

C28H32F3N3O5S — CID 135288706

IUPAC1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O5S/c1-2-40(37,38)22-12-3-17(4-13-22)24(16-35)32-26(36)18-5-14-25-23(15-18)33-27(34(25)20-8-9-20)39-21-10-6-19(7-11-21)28(29,30)31/h3-5,12-15,19-21,24,35H,2,6-11,16H2,1H3,(H,32,36)/t19?,21?,24-/m0/s1
InChIKeyPOMRBHBNPZIEHM-HQOBLLPJSA-N
MW579.64 g/mol
LogP5.13
Rot. Bonds9

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

1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide (PubChem CID 135288706) has the molecular formula C28H32F3N3O5S and a molecular weight of 579.64 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
PubChem CID135288706
Molecular FormulaC28H32F3N3O5S
Molecular Weight579.64 g/mol
Exact Mass579.20
IUPAC Name1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O5S/c1-2-40(37,38)22-12-3-17(4-13-22)24(16-35)32-26(36)18-5-14-25-23(15-18)33-27(34(25)20-8-9-20)39-21-10-6-19(7-11-21)28(29,30)31/h3-5,12-15,19-21,24,35H,2,6-11,16H2,1H3,(H,32,36)/t19?,21?,24-/m0/s1
InChIKeyPOMRBHBNPZIEHM-HQOBLLPJSA-N
XLogP5.13
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide (CID 135288706) is 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(OC2CCC(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]oxybenzimidazole-5-carboxamide?
The InChIKey is POMRBHBNPZIEHM-HQOBLLPJSA-N. The full InChI is InChI=1S/C28H32F3N3O5S/c1-2-40(37,38)22-12-3-17(4-13-22)24(16-35)32-26(36)18-5-14-25-23(15-18)33-27(34(25)20-8-9-20)39-21-10-6-19(7-11-21)28(29,30)31/h3-5,12-15,19-21,24,35H,2,6-11,16H2,1H3,(H,32,36)/t19?,21?,24-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide has a molecular weight of 579.64 g/mol, XLogP of 5.13, 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)cyclohexyl]oxybenzimidazole-5-carboxamide is sourced from PubChem (CID 135288706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).