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

C23H18Cl2F4N2O3 — CID 66556693

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

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one (PubChem CID 66556693) has the molecular formula C23H18Cl2F4N2O3 and a molecular weight of 517.31 g/mol. Its IUPAC name is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one
• PubChem CID: 66556693
• Molecular Formula: C23H18Cl2F4N2O3
• Molecular Weight: 517.31 g/mol
• Exact Mass: 516.06
• IUPAC Name: 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one
• SMILES: CCC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C23H18Cl2F4N2O3/c1-2-19(32)31-10-21(11-31)15-4-3-12(5-13(15)9-33-21)18-8-22(34-30-18,23(27,28)29)14-6-16(24)20(26)17(25)7-14/h3-7H,2,8-11H2,1H3
• InChIKey: YYNGVGQJJABMAZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.31
LogP ≤ 5	5.69
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 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one?

The IUPAC name of 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one (CID 66556693) is 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one.

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

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

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

The InChIKey is YYNGVGQJJABMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F4N2O3/c1-2-19(32)31-10-21(11-31)15-4-3-12(5-13(15)9-33-21)18-8-22(34-30-18,23(27,28)29)14-6-16(24)20(26)17(25)7-14/h3-7H,2,8-11H2,1H3.

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

1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one has a molecular weight of 517.31 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]propan-1-one is sourced from PubChem (CID 66556693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).