2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole

C26H23F4N3O2 — CID 155093363

About 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole (PubChem CID 155093363) has the molecular formula C26H23F4N3O2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
• PubChem CID: 155093363
• Molecular Formula: C26H23F4N3O2
• Molecular Weight: 485.48 g/mol
• Exact Mass: 485.17
• IUPAC Name: 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
• SMILES: Fc1cc(C(F)(F)F)ccc1C=Cc1nc(COc2ccc(CCCCn3cccn3)cc2)co1
• InChI: InChI=1S/C26H23F4N3O2/c27-24-16-21(26(28,29)30)9-7-20(24)8-12-25-32-22(18-35-25)17-34-23-10-5-19(6-11-23)4-1-2-14-33-15-3-13-31-33/h3,5-13,15-16,18H,1-2,4,14,17H2
• InChIKey: LIOSOFQOKNPCOT-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 53.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.48
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole (CID 155093363) is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole.

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

The canonical SMILES for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole is Fc1cc(C(F)(F)F)ccc1C=Cc1nc(COc2ccc(CCCCn3cccn3)cc2)co1.

What is the InChIKey of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole?

The InChIKey is LIOSOFQOKNPCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O2/c27-24-16-21(26(28,29)30)9-7-20(24)8-12-25-32-22(18-35-25)17-34-23-10-5-19(6-11-23)4-1-2-14-33-15-3-13-31-33/h3,5-13,15-16,18H,1-2,4,14,17H2.

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

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole has a molecular weight of 485.48 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 155093363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).