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

• ChemBase ID: 39986
• Molecular Formular: C15H19ClF3N3O2
• Molecular Mass: 365.7784696
• Monoisotopic Mass: 365.1117892
• SMILES: c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)N(CCO)C)CC1
• Canonical SMILES: OCCN(C(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C15H19ClF3N3O2/c1-21(6-7-23)14(24)10-2-4-22(5-3-10)13-12(16)8-11(9-20-13)15(17,18)19/h8-10,23H,2-7H2,1H3
• InChIKey: AUFCNIZMJPYWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 303150-26-7
• MDL Number: MFCD00172259
• PubChem SID: 161003293
• PubChem CID: 2773877

CALCULATED PROPERTIES

• Acid pKa: 15.574836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9587547
• LogD (pH = 7.4): 1.9633274
• Log P: 1.963386
• Molar Refractivity: 85.7115 cm^3
• Polarizability: 31.444384 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115 °C; 113-115°C

Safety Information

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

Product Information

• Purity: >95%