(2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate

C26H26ClF3N2O7 — CID 87636261

About (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate

(2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate (PubChem CID 87636261) has the molecular formula C26H26ClF3N2O7 and a molecular weight of 570.95 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate
• PubChem CID: 87636261
• Molecular Formula: C26H26ClF3N2O7
• Molecular Weight: 570.95 g/mol
• Exact Mass: 570.14
• IUPAC Name: (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate
• SMILES: CC(=O)Nc1ccc(C(=O)OC(=O)C(F)(F)F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C26H26ClF3N2O7/c1-15(33)31-20-4-2-16(23(35)38-24(36)26(28,29)30)11-22(20)37-14-19(34)13-32-8-6-25(7-9-32)12-17-10-18(27)3-5-21(17)39-25/h2-5,10-11,19,34H,6-9,12-14H2,1H3,(H,31,33)/t19-/m1/s1
• InChIKey: RASVIZWGJNOEHT-LJQANCHMSA-N
• XLogP: 3.75
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.95
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate (CID 87636261) is (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate is CC(=O)Nc1ccc(C(=O)OC(=O)C(F)(F)F)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

What is the InChIKey of (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate?

The InChIKey is RASVIZWGJNOEHT-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26ClF3N2O7/c1-15(33)31-20-4-2-16(23(35)38-24(36)26(28,29)30)11-22(20)37-14-19(34)13-32-8-6-25(7-9-32)12-17-10-18(27)3-5-21(17)39-25/h2-5,10-11,19,34H,6-9,12-14H2,1H3,(H,31,33)/t19-/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate?

(2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate has a molecular weight of 570.95 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 87636261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).