2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C25H22F4N4O2 — CID 142575684

About 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 142575684) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
• PubChem CID: 142575684
• Molecular Formula: C25H22F4N4O2
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.17
• IUPAC Name: 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
• SMILES: Fc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(CCCCn3cncn3)cc2)co1
• InChI: InChI=1S/C25H22F4N4O2/c26-23-13-20(25(27,28)29)8-6-19(23)7-11-24-32-21(15-35-24)14-34-22-9-4-18(5-10-22)3-1-2-12-33-17-30-16-31-33/h4-11,13,15-17H,1-3,12,14H2/b11-7+
• InChIKey: PVWKJLCBOLGNLM-YRNVUSSQSA-N
• XLogP: 6.20
• TPSA: 65.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 142575684) is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

What is the SMILES notation for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The canonical SMILES for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is Fc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(CCCCn3cncn3)cc2)co1.

What is the InChIKey of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?

The InChIKey is PVWKJLCBOLGNLM-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c26-23-13-20(25(27,28)29)8-6-19(23)7-11-24-32-21(15-35-24)14-34-22-9-4-18(5-10-22)3-1-2-12-33-17-30-16-31-33/h4-11,13,15-17H,1-3,12,14H2/b11-7+.

What are the key properties of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?

2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 486.47 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(1,2,4-triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 142575684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).