tert-butyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}piperidine-1-carboxylate

• ChemBase ID: 44414
• Molecular Formular: C16H21ClF3N3O2
• Molecular Mass: 379.8050496
• Monoisotopic Mass: 379.12743927
• SMILES: c1c(cnc(c1Cl)NC1CCN(CC1)C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncc(cc1Cl)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C16H21ClF3N3O2/c1-15(2,3)25-14(24)23-6-4-11(5-7-23)22-13-12(17)8-10(9-21-13)16(18,19)20/h8-9,11H,4-7H2,1-3H3,(H,21,22)
• InChIKey: NBHWUCPDWRAPID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyri dinyl]amino}tetrahydro-1(2H)-pyridinecarboxylate; tert-butyl 4-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• MDL Number: MFCD11553061
• PubChem SID: 162049177
• PubChem CID: 36995496

CALCULATED PROPERTIES

• Acid pKa: 18.262524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2250829
• LogD (pH = 7.4): 3.23157
• Log P: 3.2316535
• Molar Refractivity: 90.3384 cm^3
• Polarizability: 33.31536 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 96 °C; 95-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%