2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole

C23H20F4N6O2 — CID 68936426

About 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole (PubChem CID 68936426) has the molecular formula C23H20F4N6O2 and a molecular weight of 488.45 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole
• PubChem CID: 68936426
• Molecular Formula: C23H20F4N6O2
• Molecular Weight: 488.45 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole
• SMILES: Fc1cc(C(F)(F)F)ccc1C=Cc1nc(COc2ccc(CCCCn3cncn3)nn2)co1
• InChI: InChI=1S/C23H20F4N6O2/c24-20-11-17(23(25,26)27)6-4-16(20)5-8-21-30-19(12-34-21)13-35-22-9-7-18(31-32-22)3-1-2-10-33-15-28-14-29-33/h4-9,11-12,14-15H,1-3,10,13H2
• InChIKey: QOXSEVXYAZTDLB-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 91.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.45
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole?

The IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole (CID 68936426) is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole.

What is the SMILES notation for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole?

The canonical SMILES for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole is Fc1cc(C(F)(F)F)ccc1C=Cc1nc(COc2ccc(CCCCn3cncn3)nn2)co1.

What is the InChIKey of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole?

The InChIKey is QOXSEVXYAZTDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N6O2/c24-20-11-17(23(25,26)27)6-4-16(20)5-8-21-30-19(12-34-21)13-35-22-9-7-18(31-32-22)3-1-2-10-33-15-28-14-29-33/h4-9,11-12,14-15H,1-3,10,13H2.

What are the key properties of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole?

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole has a molecular weight of 488.45 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[6-[4-(1,2,4-triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-1,3-oxazole is sourced from PubChem (CID 68936426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).