N-[6-hydroxy-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-1,2,5,6-tetrahydropyridin-3-yl]benzamide

• ChemBase ID: 281201
• Molecular Formular: C16H17F3N2O4
• Molecular Mass: 358.3123896
• Monoisotopic Mass: 358.11404169
• SMILES: N1(C(C(F)(F)F)(CC=C(C1=O)NC(=O)c1ccccc1)O)CCOC
• Canonical SMILES: COCCN1C(=O)C(=CCC1(O)C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H17F3N2O4/c1-25-10-9-21-14(23)12(7-8-15(21,24)16(17,18)19)20-13(22)11-5-3-2-4-6-11/h2-7,24H,8-10H2,1H3,(H,20,22)
• InChIKey: ATEYFMUHWYAADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-hydroxy-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-1,2,5,6-tetrahydropyridin-3-yl]benzamide
• IUPAC Traditional name: N-[6-hydroxy-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-5H-pyridin-3-yl]benzamide
• Synonyms: N-[6-hydroxy-1-(2-methoxyethyl)-2-oxo-6-(trifluoromethyl)-1,2,5,6-tetrahydropyridin-3-yl]benzamide

Database IDs

• MDL Number: MFCD06331920
• PubChem SID: 180666732
• PubChem CID: 4590814

CALCULATED PROPERTIES

• Acid pKa: 9.5858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1531075
• LogD (pH = 7.4): 1.1503245
• Log P: 1.1531436
• Molar Refractivity: 84.3296 cm^3
• Polarizability: 30.767048 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.645

Product Information

• Purity: 95%