5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile

C23H16Cl2F5N3O3 — CID 57489551

About 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile (PubChem CID 57489551) has the molecular formula C23H16Cl2F5N3O3 and a molecular weight of 548.30 g/mol. Its IUPAC name is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile
• PubChem CID: 57489551
• Molecular Formula: C23H16Cl2F5N3O3
• Molecular Weight: 548.30 g/mol
• Exact Mass: 547.05
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile
• SMILES: COCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C#N)C1
• InChI: InChI=1S/C23H16Cl2F5N3O3/c1-35-9-19(34)33-10-21(27,11-33)15-3-2-12(4-13(15)8-31)18-7-22(36-32-18,23(28,29)30)14-5-16(24)20(26)17(25)6-14/h2-6H,7,9-11H2,1H3
• InChIKey: VACJEZHCADOTSB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 74.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.30
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile?

The IUPAC name of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile (CID 57489551) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile.

What is the SMILES notation for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile?

The canonical SMILES for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile is COCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C#N)C1.

What is the InChIKey of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile?

The InChIKey is VACJEZHCADOTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F5N3O3/c1-35-9-19(34)33-10-21(27,11-33)15-3-2-12(4-13(15)8-31)18-7-22(36-32-18,23(28,29)30)14-5-16(24)20(26)17(25)6-14/h2-6H,7,9-11H2,1H3.

What are the key properties of 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile?

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile has a molecular weight of 548.30 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-methoxyacetyl)azetidin-3-yl]benzonitrile is sourced from PubChem (CID 57489551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).