[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate

C24H26ClF3N2O8S — CID 87657995

About [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate

[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate (PubChem CID 87657995) has the molecular formula C24H26ClF3N2O8S and a molecular weight of 594.99 g/mol. Its IUPAC name is [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
• PubChem CID: 87657995
• Molecular Formula: C24H26ClF3N2O8S
• Molecular Weight: 594.99 g/mol
• Exact Mass: 594.11
• IUPAC Name: [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate
• SMILES: CS(=O)(=O)N(OC(=O)C(F)(F)F)c1ccc(O)cc1OC[C@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
• InChI: InChI=1S/C24H26ClF3N2O8S/c1-39(34,35)30(38-22(33)24(26,27)28)19-4-3-17(31)11-21(19)36-14-18(32)13-29-8-6-23(7-9-29)12-15-10-16(25)2-5-20(15)37-23/h2-5,10-11,18,31-32H,6-9,12-14H2,1H3/t18-/m1/s1
• InChIKey: SCUSYRAYSCUPCV-GOSISDBHSA-N
• XLogP: 3.04
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.99
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate (CID 87657995) is [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?

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

What is the InChIKey of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?

The InChIKey is SCUSYRAYSCUPCV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26ClF3N2O8S/c1-39(34,35)30(38-22(33)24(26,27)28)19-4-3-17(31)11-21(19)36-14-18(32)13-29-8-6-23(7-9-29)12-15-10-16(25)2-5-20(15)37-23/h2-5,10-11,18,31-32H,6-9,12-14H2,1H3/t18-/m1/s1.

What are the key properties of [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate?

[2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate has a molecular weight of 594.99 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylsulfonylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87657995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).