[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone

C25H16Cl3F4N3O2 — CID 56654061

About [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone

[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 56654061) has the molecular formula C25H16Cl3F4N3O2 and a molecular weight of 572.77 g/mol. Its IUPAC name is [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone
• PubChem CID: 56654061
• Molecular Formula: C25H16Cl3F4N3O2
• Molecular Weight: 572.77 g/mol
• Exact Mass: 571.02
• IUPAC Name: [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone
• SMILES: O=C(c1ccncc1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C25H16Cl3F4N3O2/c26-18-9-17(10-19(27)21(18)28)24(25(30,31)32)11-20(34-37-24)14-1-3-16(4-2-14)23(29)12-35(13-23)22(36)15-5-7-33-8-6-15/h1-10H,11-13H2
• InChIKey: USCIJBHGEFMWMJ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.77
LogP ≤ 5	6.94
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 [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone?

The IUPAC name of [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone (CID 56654061) is [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone.

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

The canonical SMILES for [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

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

The InChIKey is USCIJBHGEFMWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3F4N3O2/c26-18-9-17(10-19(27)21(18)28)24(25(30,31)32)11-20(34-37-24)14-1-3-16(4-2-14)23(29)12-35(13-23)22(36)15-5-7-33-8-6-15/h1-10H,11-13H2.

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

[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 572.77 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 56654061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).