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

C23H17F7N2O2S — CID 123995564

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

[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone (PubChem CID 123995564) has the molecular formula C23H17F7N2O2S and a molecular weight of 518.45 g/mol. Its IUPAC name is [3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone.

Molecular Properties

• Compound Name: [3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone
• PubChem CID: 123995564
• Molecular Formula: C23H17F7N2O2S
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.09
• IUPAC Name: [3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone
• SMILES: O=C(C1CSC1)N1CC(F)(c2ccc(C3=CC(c4cc(F)c(F)c(F)c4)(C(F)(F)F)ON3)cc2)C1
• InChI: InChI=1S/C23H17F7N2O2S/c24-16-5-15(6-17(25)19(16)26)22(23(28,29)30)7-18(31-34-22)12-1-3-14(4-2-12)21(27)10-32(11-21)20(33)13-8-35-9-13/h1-7,13,31H,8-11H2
• InChIKey: BUHJLJDEKAEJMK-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
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 [3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone?

The IUPAC name of [3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone (CID 123995564) is [3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone.

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

The canonical SMILES for [3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone is O=C(C1CSC1)N1CC(F)(c2ccc(C3=CC(c4cc(F)c(F)c(F)c4)(C(F)(F)F)ON3)cc2)C1.

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

The InChIKey is BUHJLJDEKAEJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N2O2S/c24-16-5-15(6-17(25)19(16)26)22(23(28,29)30)7-18(31-34-22)12-1-3-14(4-2-12)21(27)10-32(11-21)20(33)13-8-35-9-13/h1-7,13,31H,8-11H2.

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

[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone has a molecular weight of 518.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone is sourced from PubChem (CID 123995564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).