[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

C25H26ClF3N2O6 — CID 87292298

About [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate

[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 87292298) has the molecular formula C25H26ClF3N2O6 and a molecular weight of 542.94 g/mol. Its IUPAC name is [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 87292298
• Molecular Formula: C25H26ClF3N2O6
• Molecular Weight: 542.94 g/mol
• Exact Mass: 542.14
• IUPAC Name: [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate
• SMILES: CNC(=O)c1ccc(OC(=O)C(F)(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C25H26ClF3N2O6/c1-30-22(33)19-4-3-18(36-23(34)25(27,28)29)11-21(19)35-14-17(32)13-31-8-6-24(7-9-31)12-15-10-16(26)2-5-20(15)37-24/h2-5,10-11,17,32H,6-9,12-14H2,1H3,(H,30,33)/t17-/m0/s1
• InChIKey: FEVLVKBPJDMRMN-KRWDZBQOSA-N
• XLogP: 3.38
• 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	542.94
LogP ≤ 5	3.38
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 [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate (CID 87292298) is [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is CNC(=O)c1ccc(OC(=O)C(F)(F)F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.

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

The InChIKey is FEVLVKBPJDMRMN-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClF3N2O6/c1-30-22(33)19-4-3-18(36-23(34)25(27,28)29)11-21(19)35-14-17(32)13-31-8-6-24(7-9-31)12-15-10-16(26)2-5-20(15)37-24/h2-5,10-11,17,32H,6-9,12-14H2,1H3,(H,30,33)/t17-/m0/s1.

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

[3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 542.94 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-(methylcarbamoyl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87292298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).