[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone

C22H16F7N3O2S — CID 87126835

About [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone

[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone (PubChem CID 87126835) has the molecular formula C22H16F7N3O2S and a molecular weight of 519.44 g/mol. Its IUPAC name is [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone.

Molecular Properties

• Compound Name: [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone
• PubChem CID: 87126835
• Molecular Formula: C22H16F7N3O2S
• Molecular Weight: 519.44 g/mol
• Exact Mass: 519.09
• IUPAC Name: [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone
• SMILES: O=C(C1CSC1)N1CC(F)(c2ccc(C3=NOC(c4cc(F)c(F)c(F)c4)(C(F)(F)F)C3)cn2)C1
• InChI: InChI=1S/C22H16F7N3O2S/c23-14-3-13(4-15(24)18(14)25)21(22(27,28)29)5-16(31-34-21)11-1-2-17(30-6-11)20(26)9-32(10-20)19(33)12-7-35-8-12/h1-4,6,12H,5,7-10H2
• InChIKey: FKDCNOUTJUPQHV-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.44
LogP ≤ 5	4.45
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 [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone?

The IUPAC name of [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone (CID 87126835) is [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone.

What is the SMILES notation for [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone?

The canonical SMILES for [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone is O=C(C1CSC1)N1CC(F)(c2ccc(C3=NOC(c4cc(F)c(F)c(F)c4)(C(F)(F)F)C3)cn2)C1.

What is the InChIKey of [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone?

The InChIKey is FKDCNOUTJUPQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F7N3O2S/c23-14-3-13(4-15(24)18(14)25)21(22(27,28)29)5-16(31-34-21)11-1-2-17(30-6-11)20(26)9-32(10-20)19(33)12-7-35-8-12/h1-4,6,12H,5,7-10H2.

What are the key properties of [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone?

[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone has a molecular weight of 519.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-(thietan-3-yl)methanone is sourced from PubChem (CID 87126835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).