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

C23H17Cl3F4N2O2 — CID 56650627

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

cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone (PubChem CID 56650627) has the molecular formula C23H17Cl3F4N2O2 and a molecular weight of 535.75 g/mol. Its IUPAC name is cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone
• PubChem CID: 56650627
• Molecular Formula: C23H17Cl3F4N2O2
• Molecular Weight: 535.75 g/mol
• Exact Mass: 534.03
• IUPAC Name: cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone
• SMILES: O=C(C1CC1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H17Cl3F4N2O2/c24-16-7-15(8-17(25)19(16)26)22(23(28,29)30)9-18(31-34-22)12-3-5-14(6-4-12)21(27)10-32(11-21)20(33)13-1-2-13/h3-8,13H,1-2,9-11H2
• InChIKey: JYTIPBYREJBPCA-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.75
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone?

The IUPAC name of cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone (CID 56650627) is cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone.

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

The canonical SMILES for cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone is O=C(C1CC1)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

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

The InChIKey is JYTIPBYREJBPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3F4N2O2/c24-16-7-15(8-17(25)19(16)26)22(23(28,29)30)9-18(31-34-22)12-3-5-14(6-4-12)21(27)10-32(11-21)20(33)13-1-2-13/h3-8,13H,1-2,9-11H2.

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

cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone has a molecular weight of 535.75 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 56650627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).