N-methyl-2-[3-(pyridin-3-yl)propyl]azetidine-2-carboxamide; bis(trifluoroacetic acid)

• ChemBase ID: 62730
• Molecular Formular: C17H21F6N3O5
• Molecular Mass: 461.3561592
• Monoisotopic Mass: 461.13854011
• SMILES: C1(C(=O)NC)(NCC1)CCCc1cnccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CNC(=O)C1(CCCc2cccnc2)CCN1
• InChI: InChI=1S/C13H19N3O.2C2HF3O2/c1-14-12(17)13(7-9-16-13)6-2-4-11-5-3-8-15-10-11;2*3-2(4,5)1(6)7/h3,5,8,10,16H,2,4,6-7,9H2,1H3,(H,14,17);2*(H,6,7)
• InChIKey: YWYOFMDEMIWMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-(pyridin-3-yl)propyl]azetidine-2-carboxamide; bis(trifluoroacetic acid)
• IUPAC Traditional name: N-methyl-2-[3-(pyridin-3-yl)propyl]azetidine-2-carboxamide; bis(trifluoroacetic acid)
• Synonyms: 2-(3-Pyridin-3-yl-propyl)-azetidine-2-carboxylic acid methylamide di(trifluoroacetic acid salt)

Database IDs

• MDL Number: MFCD21606057
• PubChem SID: 162028469
• PubChem CID: 71298795

CALCULATED PROPERTIES

• Acid pKa: 15.506291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8727362
• LogD (pH = 7.4): -1.4049753
• Log P: 0.5627865
• Molar Refractivity: 66.516 cm^3
• Polarizability: 26.089499 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false