[4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate

C26H28ClF3N2O6 — CID 87637206

About [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate

[4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate (PubChem CID 87637206) has the molecular formula C26H28ClF3N2O6 and a molecular weight of 556.97 g/mol. Its IUPAC name is [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 87637206
• Molecular Formula: C26H28ClF3N2O6
• Molecular Weight: 556.97 g/mol
• Exact Mass: 556.16
• IUPAC Name: [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate
• SMILES: CC(=O)Nc1ccc(OC(=O)C(F)(F)F)cc1OCC(C)(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C26H28ClF3N2O6/c1-16(33)31-20-5-4-19(37-23(34)26(28,29)30)12-22(20)36-15-24(2,35)14-32-9-7-25(8-10-32)13-17-11-18(27)3-6-21(17)38-25/h3-6,11-12,35H,7-10,13-15H2,1-2H3,(H,31,33)
• InChIKey: QMCTUUVLOMDDQO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.97
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate (CID 87637206) is [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate is CC(=O)Nc1ccc(OC(=O)C(F)(F)F)cc1OCC(C)(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is QMCTUUVLOMDDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N2O6/c1-16(33)31-20-5-4-19(37-23(34)26(28,29)30)12-22(20)36-15-24(2,35)14-32-9-7-25(8-10-32)13-17-11-18(27)3-6-21(17)38-25/h3-6,11-12,35H,7-10,13-15H2,1-2H3,(H,31,33).

What are the key properties of [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate?

[4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 556.97 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetamido-3-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxy-2-methylpropoxy]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87637206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).