1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide

C28H28F3N3O5S — CID 146403479

IUPAC1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide
SMILESCCn1c(OCc2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H28F3N3O5S/c1-3-34-25-14-9-20(26(36)32-24(16-35)19-7-12-22(13-8-19)40(37,38)4-2)15-23(25)33-27(34)39-17-18-5-10-21(11-6-18)28(29,30)31/h5-15,24,35H,3-4,16-17H2,1-2H3,(H,32,36)/t24-/m0/s1
InChIKeyQMTJRPYOIRWWJY-DEOSSOPVSA-N
MW575.61 g/mol
LogP4.91
Rot. Bonds10

About 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide

1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide (PubChem CID 146403479) has the molecular formula C28H28F3N3O5S and a molecular weight of 575.61 g/mol. Its IUPAC name is 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide
PubChem CID146403479
Molecular FormulaC28H28F3N3O5S
Molecular Weight575.61 g/mol
Exact Mass575.17
IUPAC Name1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide
SMILESCCn1c(OCc2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C28H28F3N3O5S/c1-3-34-25-14-9-20(26(36)32-24(16-35)19-7-12-22(13-8-19)40(37,38)4-2)15-23(25)33-27(34)39-17-18-5-10-21(11-6-18)28(29,30)31/h5-15,24,35H,3-4,16-17H2,1-2H3,(H,32,36)/t24-/m0/s1
InChIKeyQMTJRPYOIRWWJY-DEOSSOPVSA-N
XLogP4.91
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-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-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide (CID 146403479) is 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide is CCn1c(OCc2ccc(C(F)(F)F)cc2)nc2cc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide?
The InChIKey is QMTJRPYOIRWWJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28F3N3O5S/c1-3-34-25-14-9-20(26(36)32-24(16-35)19-7-12-22(13-8-19)40(37,38)4-2)15-23(25)33-27(34)39-17-18-5-10-21(11-6-18)28(29,30)31/h5-15,24,35H,3-4,16-17H2,1-2H3,(H,32,36)/t24-/m0/s1.
What are the key properties of 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide?
1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide has a molecular weight of 575.61 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 146403479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).