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

C23H17F7N2O4S — CID 87127045

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

(1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone (PubChem CID 87127045) has the molecular formula C23H17F7N2O4S and a molecular weight of 550.45 g/mol. Its IUPAC name is (1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone
• PubChem CID: 87127045
• Molecular Formula: C23H17F7N2O4S
• Molecular Weight: 550.45 g/mol
• Exact Mass: 550.08
• IUPAC Name: (1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone
• SMILES: O=C(C1CS(=O)(=O)C1)N1CC(F)(c2ccc(C3=NOC(c4cc(F)c(F)c(F)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H17F7N2O4S/c24-16-5-15(6-17(25)19(16)26)22(23(28,29)30)7-18(31-36-22)12-1-3-14(4-2-12)21(27)10-32(11-21)20(33)13-8-37(34,35)9-13/h1-6,13H,7-11H2
• InChIKey: OJVKAZCYCKDECY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	3.74
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 (1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone?

The IUPAC name of (1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone (CID 87127045) is (1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone.

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

The canonical SMILES for (1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone is O=C(C1CS(=O)(=O)C1)N1CC(F)(c2ccc(C3=NOC(c4cc(F)c(F)c(F)c4)(C(F)(F)F)C3)cc2)C1.

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

The InChIKey is OJVKAZCYCKDECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N2O4S/c24-16-5-15(6-17(25)19(16)26)22(23(28,29)30)7-18(31-36-22)12-1-3-14(4-2-12)21(27)10-32(11-21)20(33)13-8-37(34,35)9-13/h1-6,13H,7-11H2.

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

(1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone has a molecular weight of 550.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 87127045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).