(2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

• ChemBase ID: 313080
• Molecular Formular: C16H10F8N4O
• Molecular Mass: 426.2640256
• Monoisotopic Mass: 426.07268672
• SMILES: c1(cc(cc(c1)c1ncn(n1)/C=C\C(=O)N1CC(C1)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(N1CC(C1)(F)F)/C=C\n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1-
• InChIKey: JCHAWRDHMUSLMM-UPHRSURJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2Z)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
• Synonyms: KPT-276

Database IDs

• CAS Number: 1421919-75-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9707854
• LogD (pH = 7.4): 3.9707987
• Log P: 3.970799
• Molar Refractivity: 106.8164 cm^3
• Polarizability: 30.32627 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CRM1

Product Information

• Salt Data: Free Base