1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone

C22H18Cl2F4N2O3 — CID 57489480

About 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone (PubChem CID 57489480) has the molecular formula C22H18Cl2F4N2O3 and a molecular weight of 505.30 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone
• PubChem CID: 57489480
• Molecular Formula: C22H18Cl2F4N2O3
• Molecular Weight: 505.30 g/mol
• Exact Mass: 504.06
• IUPAC Name: 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone
• SMILES: COCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C22H18Cl2F4N2O3/c1-32-11-19(31)30-9-14(10-30)12-2-4-13(5-3-12)18-8-21(33-29-18,22(26,27)28)15-6-16(23)20(25)17(24)7-15/h2-7,14H,8-11H2,1H3
• InChIKey: PEXJYNKXYSJYNN-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.30
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone (CID 57489480) is 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone.

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

The canonical SMILES for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone is COCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

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

The InChIKey is PEXJYNKXYSJYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F4N2O3/c1-32-11-19(31)30-9-14(10-30)12-2-4-13(5-3-12)18-8-21(33-29-18,22(26,27)28)15-6-16(23)20(25)17(24)7-15/h2-7,14H,8-11H2,1H3.

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

1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone has a molecular weight of 505.30 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 57489480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).