2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C23H19F3N4OS — CID 45267853

IUPAC2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
InChIKeyLDIUIXFIAWISPB-UHFFFAOYSA-N
MW456.49 g/mol
LogP5.67
Rot. Bonds6

About 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 45267853) has the molecular formula C23H19F3N4OS and a molecular weight of 456.49 g/mol. Its IUPAC name is 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID45267853
Molecular FormulaC23H19F3N4OS
Molecular Weight456.49 g/mol
Exact Mass456.12
IUPAC Name2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
InChIKeyLDIUIXFIAWISPB-UHFFFAOYSA-N
XLogP5.67
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]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 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 45267853) is 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is LDIUIXFIAWISPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29).
What are the key properties of 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 456.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylanilino)-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 45267853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).