N-{[6-(pyrrolidin-2-yl)-4-(trifluoromethyl)pyridin-3-yl]methyl}acetamide dihydrochloride

• ChemBase ID: 61992
• Molecular Formular: C13H18Cl2F3N3O
• Molecular Mass: 360.2027296
• Monoisotopic Mass: 359.07790223
• SMILES: C(c1cc(ncc1CNC(=O)C)C1NCCC1)(F)(F)F.Cl.Cl
• Canonical SMILES: CC(=O)NCc1cnc(cc1C(F)(F)F)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C13H16F3N3O.2ClH/c1-8(20)18-6-9-7-19-12(11-3-2-4-17-11)5-10(9)13(14,15)16;;/h5,7,11,17H,2-4,6H2,1H3,(H,18,20);2*1H
• InChIKey: GNYSUOCHRVADAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(pyrrolidin-2-yl)-4-(trifluoromethyl)pyridin-3-yl]methyl}acetamide dihydrochloride
• IUPAC Traditional name: N-{[6-(pyrrolidin-2-yl)-4-(trifluoromethyl)pyridin-3-yl]methyl}acetamide dihydrochloride
• Synonyms: N-(6-Pyrrolidin-2-yl-4-trifluoromethyl-pyridin-3-ylmethyl)-acetamide dihydrochloride

Database IDs

• MDL Number: MFCD21605772
• PubChem SID: 162027731
• PubChem CID: 71298538

CALCULATED PROPERTIES

• Acid pKa: 13.606203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2844336
• LogD (pH = 7.4): -0.984973
• Log P: 0.8356114
• Molar Refractivity: 67.8041 cm^3
• Polarizability: 25.47022 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false