methyl (2S,4S)-1-(1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 504446
• Molecular Formular: C20H26F3N3O3
• Molecular Mass: 413.4339496
• Monoisotopic Mass: 413.19262637
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)C1CCN(CC1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-25-9-7-14(8-10-25)26-12-13(11-17(26)19(28)29-2)24-18(27)15-5-3-4-6-16(15)20(21,22)23/h3-6,13-14,17H,7-12H2,1-2H3,(H,24,27)/t13-,17-/m0/s1
• InChIKey: XFEBFMSZOIVNQW-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-(1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-(1-methylpiperidin-4-yl)-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-(1-methyl-4-piperidinyl)-4-{[2-(trifluoromethyl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.256127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5501385
• LogD (pH = 7.4): 0.14231512
• Log P: 1.7548969
• Molar Refractivity: 102.6426 cm^3
• Polarizability: 38.73981 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -3.3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4