ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-1-yl]acetate

• ChemBase ID: 281199
• Molecular Formular: C17H17F3N2O5
• Molecular Mass: 386.3224896
• Monoisotopic Mass: 386.10895631
• SMILES: N1(C(C(F)(F)F)(CC=C(C1=O)NC(=O)c1ccccc1)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1C(=O)C(=CCC1(O)C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H17F3N2O5/c1-2-27-13(23)10-22-15(25)12(8-9-16(22,26)17(18,19)20)21-14(24)11-6-4-3-5-7-11/h3-8,26H,2,9-10H2,1H3,(H,21,24)
• InChIKey: OGLJVQQDCNNOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[5-benzamido-2-hydroxy-6-oxo-2-(trifluoromethyl)-3H-pyridin-1-yl]acetate
• Synonyms: ethyl [5-(benzoylamino)-2-hydroxy-6-oxo-2-(trifluoromethyl)-3,6-dihydropyridin-1(2H)-yl]acetate

Database IDs

• MDL Number: MFCD11099920
• PubChem SID: 180666730
• PubChem CID: 43810949

CALCULATED PROPERTIES

• Acid pKa: 9.577224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.180768
• LogD (pH = 7.4): 1.1779293
• Log P: 1.1808045
• Molar Refractivity: 88.8884 cm^3
• Polarizability: 32.753452 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%