1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C22H18Cl3F4N3O3 — CID 87127269

About 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 87127269) has the molecular formula C22H18Cl3F4N3O3 and a molecular weight of 554.76 g/mol. Its IUPAC name is 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 87127269
• Molecular Formula: C22H18Cl3F4N3O3
• Molecular Weight: 554.76 g/mol
• Exact Mass: 553.03
• IUPAC Name: 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: CC(C)(O)C(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cn2)C1
• InChI: InChI=1S/C22H18Cl3F4N3O3/c1-19(2,34)18(33)32-9-20(26,10-32)16-4-3-11(8-30-16)15-7-21(35-31-15,22(27,28)29)12-5-13(23)17(25)14(24)6-12/h3-6,8,34H,7,9-10H2,1-2H3
• InChIKey: NQBPZPJPDSCSDC-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	5.40
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 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The IUPAC name of 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 87127269) is 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The canonical SMILES for 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cn2)C1.

What is the InChIKey of 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is NQBPZPJPDSCSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F4N3O3/c1-19(2,34)18(33)32-9-20(26,10-32)16-4-3-11(8-30-16)15-7-21(35-31-15,22(27,28)29)12-5-13(23)17(25)14(24)6-12/h3-6,8,34H,7,9-10H2,1-2H3.

What are the key properties of 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 554.76 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-3-[5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 87127269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).