1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase ID: 39985
• Molecular Formular: C14H17ClF3N3O2
• Molecular Mass: 351.7518896
• Monoisotopic Mass: 351.09613914
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C14H17ClF3N3O2/c15-11-7-10(14(16,17)18)8-20-12(11)21-4-1-9(2-5-21)13(23)19-3-6-22/h7-9,22H,1-6H2,(H,19,23)
• InChIKey: XWXXCSFXJPWROR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxyethyl)-4-piperidinecarboxamide; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(2-hydroxyethyl)piperidine-4-carboxamide 97%

Database IDs

• MDL Number: MFCD00172258
• PubChem SID: 161003292
• PubChem CID: 2773878

CALCULATED PROPERTIES

• Acid pKa: 13.623804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7350789
• LogD (pH = 7.4): 1.7396512
• Log P: 1.73971
• Molar Refractivity: 80.8148 cm^3
• Polarizability: 29.64269 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%