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

C22H14Cl2F5N3O3 — CID 57489547

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

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-hydroxyacetyl)azetidin-3-yl]benzonitrile (PubChem CID 57489547) has the molecular formula C22H14Cl2F5N3O3 and a molecular weight of 534.27 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-hydroxyacetyl)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-hydroxyacetyl)azetidin-3-yl]benzonitrile
• PubChem CID: 57489547
• Molecular Formula: C22H14Cl2F5N3O3
• Molecular Weight: 534.27 g/mol
• Exact Mass: 533.03
• IUPAC Name: 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-hydroxyacetyl)azetidin-3-yl]benzonitrile
• SMILES: N#Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C1(F)CN(C(=O)CO)C1
• InChI: InChI=1S/C22H14Cl2F5N3O3/c23-15-4-13(5-16(24)19(15)25)21(22(27,28)29)6-17(31-35-21)11-1-2-14(12(3-11)7-30)20(26)9-32(10-20)18(34)8-33/h1-5,33H,6,8-10H2
• InChIKey: GDKCRPJJVMXAKD-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 85.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.27
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
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-hydroxyacetyl)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-hydroxyacetyl)azetidin-3-yl]benzonitrile (CID 57489547) is 5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-hydroxyacetyl)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-hydroxyacetyl)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-hydroxyacetyl)azetidin-3-yl]benzonitrile is N#Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C1(F)CN(C(=O)CO)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-hydroxyacetyl)azetidin-3-yl]benzonitrile?

The InChIKey is GDKCRPJJVMXAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F5N3O3/c23-15-4-13(5-16(24)19(15)25)21(22(27,28)29)6-17(31-35-21)11-1-2-14(12(3-11)7-30)20(26)9-32(10-20)18(34)8-33/h1-5,33H,6,8-10H2.

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-hydroxyacetyl)azetidin-3-yl]benzonitrile?

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-[3-fluoro-1-(2-hydroxyacetyl)azetidin-3-yl]benzonitrile has a molecular weight of 534.27 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 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-hydroxyacetyl)azetidin-3-yl]benzonitrile is sourced from PubChem (CID 57489547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).