5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one

C33H35F2N3O3 — CID 142917679

About 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one

5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one (PubChem CID 142917679) has the molecular formula C33H35F2N3O3 and a molecular weight of 559.66 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one.

Molecular Properties

• Compound Name: 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one
• PubChem CID: 142917679
• Molecular Formula: C33H35F2N3O3
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.26
• IUPAC Name: 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one
• SMILES: CC(C)C1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC(O)CN1CCC2(CC1)OCc1ccccc12
• InChI: InChI=1S/C33H35F2N3O3/c1-22(2)30-36-33(24-7-11-26(34)12-8-24,25-9-13-27(35)14-10-25)31(40)38(30)20-28(39)19-37-17-15-32(16-18-37)29-6-4-3-5-23(29)21-41-32/h3-14,22,28,39H,15-21H2,1-2H3
• InChIKey: BTIPDABQOJCQPK-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one?

The IUPAC name of 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one (CID 142917679) is 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one.

What is the SMILES notation for 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one?

The canonical SMILES for 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one is CC(C)C1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC(O)CN1CCC2(CC1)OCc1ccccc12.

What is the InChIKey of 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one?

The InChIKey is BTIPDABQOJCQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F2N3O3/c1-22(2)30-36-33(24-7-11-26(34)12-8-24,25-9-13-27(35)14-10-25)31(40)38(30)20-28(39)19-37-17-15-32(16-18-37)29-6-4-3-5-23(29)21-41-32/h3-14,22,28,39H,15-21H2,1-2H3.

What are the key properties of 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one?

5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one has a molecular weight of 559.66 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-fluorophenyl)-3-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-2-propan-2-ylimidazol-4-one is sourced from PubChem (CID 142917679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).