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

C23H19ClF4N2O5S — CID 66554833

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

1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone (PubChem CID 66554833) has the molecular formula C23H19ClF4N2O5S and a molecular weight of 546.93 g/mol. Its IUPAC name is 1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
• PubChem CID: 66554833
• Molecular Formula: C23H19ClF4N2O5S
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.06
• IUPAC Name: 1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone
• SMILES: CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4ccc(F)c(Cl)c4)(C(F)(F)F)C3)ccc12
• InChI: InChI=1S/C23H19ClF4N2O5S/c1-36(32,33)10-20(31)30-11-21(12-30)16-4-2-13(6-14(16)9-34-21)19-8-22(35-29-19,23(26,27)28)15-3-5-18(25)17(24)7-15/h2-7H,8-12H2,1H3
• InChIKey: AIXINBQHGDBJNF-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone?

The IUPAC name of 1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone (CID 66554833) is 1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone.

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

The canonical SMILES for 1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4ccc(F)c(Cl)c4)(C(F)(F)F)C3)ccc12.

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

The InChIKey is AIXINBQHGDBJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N2O5S/c1-36(32,33)10-20(31)30-11-21(12-30)16-4-2-13(6-14(16)9-34-21)19-8-22(35-29-19,23(26,27)28)15-3-5-18(25)17(24)7-15/h2-7H,8-12H2,1H3.

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

1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone has a molecular weight of 546.93 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 66554833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).