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

• ChemBase ID: 72853
• Molecular Formular: C21H21ClF2N4O
• Molecular Mass: 418.8674464
• Monoisotopic Mass: 418.13719543
• SMILES: c1cc(cc(c1C(Cn1ncnc1)(CN(Cc1ccccc1Cl)CC=C)O)F)F
• Canonical SMILES: C=CCN(CC(c1ccc(cc1F)F)(Cn1cncn1)O)Cc1ccccc1Cl
• InChI: InChI=1S/C21H21ClF2N4O/c1-2-9-27(11-16-5-3-4-6-19(16)22)12-21(29,13-28-15-25-14-26-28)18-8-7-17(23)10-20(18)24/h2-8,10,14-15,29H,1,9,11-13H2
• InChIKey: MYFZQQJPXAXSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1155361-03-7
• PubChem SID: 162037774
• PubChem CID: 42631262

CALCULATED PROPERTIES

• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.856284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.31158
• LogD (pH = 7.4): 3.8487594
• Log P: 4.096309
• Molar Refractivity: 121.6322 cm^3
• Polarizability: 41.389095 Å^3

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: p450

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2139

Related research area: Infection

REFERENCES

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