[(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate

C26H29F3N2O6 — CID 87635888

About [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 87635888) has the molecular formula C26H29F3N2O6 and a molecular weight of 522.52 g/mol. Its IUPAC name is [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87635888
• Molecular Formula: C26H29F3N2O6
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.20
• IUPAC Name: [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CC(=O)Nc1ccc(O)cc1OC[C@H](CN1CCC2(CC1)Cc1cc(C)ccc1O2)OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O6/c1-16-3-6-22-18(11-16)13-25(37-22)7-9-31(10-8-25)14-20(36-24(34)26(27,28)29)15-35-23-12-19(33)4-5-21(23)30-17(2)32/h3-6,11-12,20,33H,7-10,13-15H2,1-2H3,(H,30,32)/t20-/m0/s1
• InChIKey: GCKYYRWAXSRCTH-FQEVSTJZSA-N
• XLogP: 3.98
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate (CID 87635888) is [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate is CC(=O)Nc1ccc(O)cc1OC[C@H](CN1CCC2(CC1)Cc1cc(C)ccc1O2)OC(=O)C(F)(F)F.

What is the InChIKey of [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is GCKYYRWAXSRCTH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29F3N2O6/c1-16-3-6-22-18(11-16)13-25(37-22)7-9-31(10-8-25)14-20(36-24(34)26(27,28)29)15-35-23-12-19(33)4-5-21(23)30-17(2)32/h3-6,11-12,20,33H,7-10,13-15H2,1-2H3,(H,30,32)/t20-/m0/s1.

What are the key properties of [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate?

[(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 522.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87635888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).