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

• ChemBase ID: 72852
• Molecular Formular: C21H21F3N4O
• Molecular Mass: 402.4128496
• Monoisotopic Mass: 402.16674597
• SMILES: c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccc(cc1)F)CC=C)O)F)F
• Canonical SMILES: C=CCN(CC(c1ccc(cc1F)F)(Cn1cncn1)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21F3N4O/c1-2-9-27(11-16-3-5-17(22)6-4-16)12-21(29,13-28-15-25-14-26-28)19-8-7-18(23)10-20(19)24/h2-8,10,14-15,29H,1,9,11-13H2
• InChIKey: DYIUIAJZZHPMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1155361-02-6
• PubChem SID: 162037773
• PubChem CID: 42631261

CALCULATED PROPERTIES

• Acid pKa: 12.856394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1225351
• LogD (pH = 7.4): 2.891411
• Log P: 3.6349664
• Molar Refractivity: 117.0438 cm^3
• Polarizability: 39.20206 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 - S2138

Related research area: Infection

REFERENCES

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