[2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate

C25H26ClF3N2O5 — CID 67160703

About [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 67160703) has the molecular formula C25H26ClF3N2O5 and a molecular weight of 526.94 g/mol. Its IUPAC name is [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
• PubChem CID: 67160703
• Molecular Formula: C25H26ClF3N2O5
• Molecular Weight: 526.94 g/mol
• Exact Mass: 526.15
• IUPAC Name: [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate
• SMILES: O=C(COC(=O)C(F)(F)F)Nc1ccccc1OCCCN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C25H26ClF3N2O5/c26-18-6-7-20-17(14-18)15-24(36-20)8-11-31(12-9-24)10-3-13-34-21-5-2-1-4-19(21)30-22(32)16-35-23(33)25(27,28)29/h1-2,4-7,14H,3,8-13,15-16H2,(H,30,32)
• InChIKey: REIVJGAEZJFCGP-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.94
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate (CID 67160703) is [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate is O=C(COC(=O)C(F)(F)F)Nc1ccccc1OCCCN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

The InChIKey is REIVJGAEZJFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O5/c26-18-6-7-20-17(14-18)15-24(36-20)8-11-31(12-9-24)10-3-13-34-21-5-2-1-4-19(21)30-22(32)16-35-23(33)25(27,28)29/h1-2,4-7,14H,3,8-13,15-16H2,(H,30,32).

What are the key properties of [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate?

[2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 526.94 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]anilino]-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67160703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).