2,6-dichloro-4-{3-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}pyridine

• ChemBase ID: 96106
• Molecular Formular: C13H5Cl2F3N4O
• Molecular Mass: 361.1062096
• Monoisotopic Mass: 359.97925082
• SMILES: n1c(c2cc(nc(c2)Cl)Cl)onc1c1cnccc1C(F)(F)F
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1onc(n1)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C13H5Cl2F3N4O/c14-9-3-6(4-10(15)20-9)12-21-11(22-23-12)7-5-19-2-1-8(7)13(16,17)18/h1-5H
• InChIKey: RJXVHGOFDJSROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-{3-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC Traditional name: 2,6-dichloro-4-{3-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-5-yl}pyridine
• Synonyms: 5-(2,6-dichloro-4-pyridyl)-3-[4-(trifluoromethyl)-3-pyridyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00111544
• PubChem SID: 162082755
• PubChem CID: 2780975

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.322852
• LogD (pH = 7.4): 4.3262405
• Log P: 4.326284
• Molar Refractivity: 100.5789 cm^3
• Polarizability: 29.416424 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true