2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 648756
• Molecular Formular: C15H15F3N2O3S
• Molecular Mass: 360.3514096
• Monoisotopic Mass: 360.07554801
• SMILES: c1(C(=O)N(Cc2sccc2)CCOC)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: COCCN(C(=O)c1ccc(nc1O)C(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C15H15F3N2O3S/c1-23-7-6-20(9-10-3-2-8-24-10)14(22)11-4-5-12(15(16,17)18)19-13(11)21/h2-5,8H,6-7,9H2,1H3,(H,19,21)
• InChIKey: URTBXXKZYCMPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-(2-methoxyethyl)-N-(2-thienylmethyl)-6-(trifluoromethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8485048
• LogD (pH = 7.4): 3.8460708
• Log P: 3.8485358
• Molar Refractivity: 83.215 cm^3
• Polarizability: 30.516052 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.25
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6