6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C29H35F3N2O6 — CID 66783819

About 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 66783819) has the molecular formula C29H35F3N2O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 66783819
• Molecular Formula: C29H35F3N2O6
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.24
• IUPAC Name: 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc2c(c1)C(=O)OC21CCN(c2ccc(OCCCN3CCCCC3)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N2O4.C2HF3O2/c1-31-23-10-11-25-24(20-23)26(30)33-27(25)12-17-29(18-13-27)21-6-8-22(9-7-21)32-19-5-16-28-14-3-2-4-15-28;3-2(4,5)1(6)7/h6-11,20H,2-5,12-19H2,1H3;(H,6,7)
• InChIKey: BXOAYBFCUXJSIR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 66783819) is 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)C(=O)OC21CCN(c2ccc(OCCCN3CCCCC3)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is BXOAYBFCUXJSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4.C2HF3O2/c1-31-23-10-11-25-24(20-23)26(30)33-27(25)12-17-29(18-13-27)21-6-8-22(9-7-21)32-19-5-16-28-14-3-2-4-15-28;3-2(4,5)1(6)7/h6-11,20H,2-5,12-19H2,1H3;(H,6,7).

What are the key properties of 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?

6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 564.60 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66783819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).