2-{1-[4-(2-methylpropyl)phenyl]ethyl}-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

• ChemBase ID: 96612
• Molecular Formular: C21H21F3N2O
• Molecular Mass: 374.3994496
• Monoisotopic Mass: 374.16059796
• SMILES: o1c(nnc1c1c(cccc1)C(F)(F)F)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1nnc(o1)c1ccccc1C(F)(F)F)C)C
• InChI: InChI=1S/C21H21F3N2O/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-25-26-20(27-19)17-6-4-5-7-18(17)21(22,23)24/h4-11,13-14H,12H2,1-3H3
• InChIKey: GDOGNOLENLRXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(2-methylpropyl)phenyl]ethyl}-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• IUPAC Traditional name: 2-{1-[4-(2-methylpropyl)phenyl]ethyl}-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
• Synonyms: 2-[1-(4-isobutylphenyl)ethyl]-5-[2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD01934620
• PubChem SID: 162083261
• PubChem CID: 2781800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0472727
• LogD (pH = 7.4): 6.0472727
• Log P: 6.0472727
• Molar Refractivity: 110.5878 cm^3
• Polarizability: 37.154488 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false