(2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

C25H26F3NO7S — CID 87091891

About (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

(2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 87091891) has the molecular formula C25H26F3NO7S and a molecular weight of 541.54 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
• PubChem CID: 87091891
• Molecular Formula: C25H26F3NO7S
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.14
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
• SMILES: CS(=O)(=O)c1ccc(COc2ccc3c(c2)OCC32CCN(CCC(=O)OC(=O)C(F)(F)F)CC2)cc1
• InChI: InChI=1S/C25H26F3NO7S/c1-37(32,33)19-5-2-17(3-6-19)15-34-18-4-7-20-21(14-18)35-16-24(20)9-12-29(13-10-24)11-8-22(30)36-23(31)25(26,27)28/h2-7,14H,8-13,15-16H2,1H3
• InChIKey: KHLRVJKCKRRSSI-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
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) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 87091891) is (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CS(=O)(=O)c1ccc(COc2ccc3c(c2)OCC32CCN(CCC(=O)OC(=O)C(F)(F)F)CC2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

The InChIKey is KHLRVJKCKRRSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO7S/c1-37(32,33)19-5-2-17(3-6-19)15-34-18-4-7-20-21(14-18)35-16-24(20)9-12-29(13-10-24)11-8-22(30)36-23(31)25(26,27)28/h2-7,14H,8-13,15-16H2,1H3.

What are the key properties of (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?

(2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 541.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[6-[(4-methylsulfonylphenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 87091891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).