cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone

C25H20Cl2F4N2O3 — CID 66556531

About cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone

cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone (PubChem CID 66556531) has the molecular formula C25H20Cl2F4N2O3 and a molecular weight of 543.34 g/mol. Its IUPAC name is cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone
• PubChem CID: 66556531
• Molecular Formula: C25H20Cl2F4N2O3
• Molecular Weight: 543.34 g/mol
• Exact Mass: 542.08
• IUPAC Name: cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone
• SMILES: O=C(C1CCC1)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C25H20Cl2F4N2O3/c26-18-7-16(8-19(27)21(18)28)24(25(29,30)31)9-20(32-36-24)14-4-5-17-15(6-14)10-35-23(17)11-33(12-23)22(34)13-2-1-3-13/h4-8,13H,1-3,9-12H2
• InChIKey: DBMQXBQCOXIOSJ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.34
LogP ≤ 5	6.08
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 cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone?

The IUPAC name of cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone (CID 66556531) is cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone.

What is the SMILES notation for cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone?

The canonical SMILES for cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone is O=C(C1CCC1)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

What is the InChIKey of cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone?

The InChIKey is DBMQXBQCOXIOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F4N2O3/c26-18-7-16(8-19(27)21(18)28)24(25(29,30)31)9-20(32-36-24)14-4-5-17-15(6-14)10-35-23(17)11-33(12-23)22(34)13-2-1-3-13/h4-8,13H,1-3,9-12H2.

What are the key properties of cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone?

cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone has a molecular weight of 543.34 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]methanone is sourced from PubChem (CID 66556531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).