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

• ChemBase ID: 72860
• Molecular Formular: C21H21F2N5O3
• Molecular Mass: 429.4199464
• Monoisotopic Mass: 429.161246
• SMILES: c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccc(cc1)[N+](=O)[O-])CC=C)O)F)F
• Canonical SMILES: C=CCN(CC(c1ccc(cc1F)F)(Cn1cncn1)O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C21H21F2N5O3/c1-2-9-26(11-16-3-6-18(7-4-16)28(30)31)12-21(29,13-27-15-24-14-25-27)19-8-5-17(22)10-20(19)23/h2-8,10,14-15,29H,1,9,11-13H2
• InChIKey: FZMWGFNRTRITGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1155361-10-6
• PubChem SID: 162037781
• PubChem CID: 42631479

CALCULATED PROPERTIES

• Acid pKa: 12.856327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2060679
• LogD (pH = 7.4): 2.9242094
• Log P: 3.4322486
• Molar Refractivity: 124.1521 cm^3
• Polarizability: 41.435356 Å^3
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 10
• 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 - S2146

Related research area: Infection

REFERENCES

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