3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C25H28F3NO4 — CID 66655689

IUPAC3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(OCCCc3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C25H28F3NO4/c26-25(27,28)20-6-2-1-4-18(20)5-3-15-32-19-7-8-21-22(16-19)33-17-24(21)10-13-29(14-11-24)12-9-23(30)31/h1-2,4,6-8,16H,3,5,9-15,17H2,(H,30,31)
InChIKeyGSUGSMGZGOTFMD-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.92
Rot. Bonds8

About 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655689) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655689
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(OCCCc3ccccc3C(F)(F)F)ccc12
InChIInChI=1S/C25H28F3NO4/c26-25(27,28)20-6-2-1-4-18(20)5-3-15-32-19-7-8-21-22(16-19)33-17-24(21)10-13-29(14-11-24)12-9-23(30)31/h1-2,4,6-8,16H,3,5,9-15,17H2,(H,30,31)
InChIKeyGSUGSMGZGOTFMD-UHFFFAOYSA-N
XLogP4.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655689) is 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(OCCCc3ccccc3C(F)(F)F)ccc12.
What is the InChIKey of 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is GSUGSMGZGOTFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c26-25(27,28)20-6-2-1-4-18(20)5-3-15-32-19-7-8-21-22(16-19)33-17-24(21)10-13-29(14-11-24)12-9-23(30)31/h1-2,4,6-8,16H,3,5,9-15,17H2,(H,30,31).
What are the key properties of 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 463.50 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[2-(trifluoromethyl)phenyl]propoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).