2-(2,4-difluorophenyl)-1-{[(4-methylphenyl)methyl](prop-2-en-1-yl)amino}-3-(1H-1,2,4-triazol-1-yl)propan-2-ol

• ChemBase ID: 72859
• Molecular Formular: C22H24F2N4O
• Molecular Mass: 398.4489664
• Monoisotopic Mass: 398.19181785
• SMILES: c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccc(cc1)C)CC=C)O)F)F
• Canonical SMILES: C=CCN(CC(c1ccc(cc1F)F)(Cn1ncnc1)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H24F2N4O/c1-3-10-27(12-18-6-4-17(2)5-7-18)13-22(29,14-28-16-25-15-26-28)20-9-8-19(23)11-21(20)24/h3-9,11,15-16,29H,1,10,12-14H2,2H3
• InChIKey: RXDSKJGQFCOEGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-1-{[(4-methylphenyl)methyl](prop-2-en-1-yl)amino}-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-1-{[(4-methylphenyl)methyl](prop-2-en-1-yl)amino}-3-(1,2,4-triazol-1-yl)propan-2-ol
• Synonyms: Cytochrome P450 14a-demethylase inhibitor 1k

Database IDs

• CAS Number: 1155361-09-3
• PubChem SID: 162037780
• PubChem CID: 42631375

CALCULATED PROPERTIES

• Acid pKa: 12.856547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2048328
• LogD (pH = 7.4): 2.9688954
• Log P: 4.005686
• Molar Refractivity: 121.8686 cm^3
• Polarizability: 41.238186 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: p450

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2145

Related research area: Infection

REFERENCES

• Chai X et al. Eur J Med Chem. 2009 May;44(5):1913-20.