1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide

C28H32F3N3O4S — CID 146403536

IUPAC1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O4S/c1-39(37,38)22-11-4-18(5-12-22)24(16-35)33-27(36)19-6-13-25-23(15-19)32-26(34(25)21-9-10-21)14-17-2-7-20(8-3-17)28(29,30)31/h4-6,11-13,15,17,20-21,24,35H,2-3,7-10,14,16H2,1H3,(H,33,36)/t17?,20?,24-/m0/s1
InChIKeyHKHIWEKSQKWELQ-KGGRFHARSA-N
MW563.64 g/mol
LogP5.15
Rot. Bonds8

About 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide

1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (PubChem CID 146403536) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
PubChem CID146403536
Molecular FormulaC28H32F3N3O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide
SMILESCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1
InChIInChI=1S/C28H32F3N3O4S/c1-39(37,38)22-11-4-18(5-12-22)24(16-35)33-27(36)19-6-13-25-23(15-19)32-26(34(25)21-9-10-21)14-17-2-7-20(8-3-17)28(29,30)31/h4-6,11-13,15,17,20-21,24,35H,2-3,7-10,14,16H2,1H3,(H,33,36)/t17?,20?,24-/m0/s1
InChIKeyHKHIWEKSQKWELQ-KGGRFHARSA-N
XLogP5.15
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide (CID 146403536) is 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is CS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(CC2CCC(C(F)(F)F)CC2)n3C2CC2)cc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is HKHIWEKSQKWELQ-KGGRFHARSA-N. The full InChI is InChI=1S/C28H32F3N3O4S/c1-39(37,38)22-11-4-18(5-12-22)24(16-35)33-27(36)19-6-13-25-23(15-19)32-26(34(25)21-9-10-21)14-17-2-7-20(8-3-17)28(29,30)31/h4-6,11-13,15,17,20-21,24,35H,2-3,7-10,14,16H2,1H3,(H,33,36)/t17?,20?,24-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 563.64 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(1R)-2-hydroxy-1-(4-methylsulfonylphenyl)ethyl]-2-[[4-(trifluoromethyl)cyclohexyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).