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

• ChemBase ID: 281197
• Molecular Formular: C18H19F3N2O5
• Molecular Mass: 400.3490696
• Monoisotopic Mass: 400.12460638
• SMILES: N1(C(C(F)(F)F)(CC=C(C1=O)NC(=O)c1ccccc1)O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCN1C(=O)C(=CCC1(O)C(F)(F)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C18H19F3N2O5/c1-2-28-14(24)9-11-23-16(26)13(8-10-17(23,27)18(19,20)21)22-15(25)12-6-4-3-5-7-12/h3-8,27H,2,9-11H2,1H3,(H,22,25)
• InChIKey: FNLBGWYVUDKBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099918
• PubChem SID: 180666728
• PubChem CID: 43810947

CALCULATED PROPERTIES

• Acid pKa: 9.587146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4177811
• LogD (pH = 7.4): 1.4150068
• Log P: 1.4178172
• Molar Refractivity: 93.5878 cm^3
• Polarizability: 34.55628 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.319

Product Information

• Purity: 95%