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

• ChemBase ID: 62736
• Molecular Formular: C18H23F6N3O5
• Molecular Mass: 475.3827392
• Monoisotopic Mass: 475.15419017
• SMILES: C(=O)(C1(NCC1)CCCc1cnccc1)N(C)C.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.CN(C(=O)C1(CCCc2cccnc2)CCN1)C
• InChI: InChI=1S/C14H21N3O.2C2HF3O2/c1-17(2)13(18)14(8-10-16-14)7-3-5-12-6-4-9-15-11-12;2*3-2(4,5)1(6)7/h4,6,9,11,16H,3,5,7-8,10H2,1-2H3;2*(H,6,7)
• InChIKey: HLYFLUVQURXUNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606058
• PubChem SID: 162028475
• PubChem CID: 71298796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6540036
• LogD (pH = 7.4): -1.2067369
• Log P: 0.7864626
• Molar Refractivity: 71.4127 cm^3
• Polarizability: 27.931664 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false