(2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate

C26H24F3NO5 — CID 87091837

IUPAC(2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESO=C(CCN1CCC2(CC1)COc1cc(C(=O)/C=C/c3ccccc3)ccc12)OC(=O)C(F)(F)F
InChIInChI=1S/C26H24F3NO5/c27-26(28,29)24(33)35-23(32)10-13-30-14-11-25(12-15-30)17-34-22-16-19(7-8-20(22)25)21(31)9-6-18-4-2-1-3-5-18/h1-9,16H,10-15,17H2/b9-6+
InChIKeyGWBBATFUKCQMQF-RMKNXTFCSA-N
MW487.47 g/mol
LogP4.33
Rot. Bonds6

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

(2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 87091837) has the molecular formula C26H24F3NO5 and a molecular weight of 487.47 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID87091837
Molecular FormulaC26H24F3NO5
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name(2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESO=C(CCN1CCC2(CC1)COc1cc(C(=O)/C=C/c3ccccc3)ccc12)OC(=O)C(F)(F)F
InChIInChI=1S/C26H24F3NO5/c27-26(28,29)24(33)35-23(32)10-13-30-14-11-25(12-15-30)17-34-22-16-19(7-8-20(22)25)21(31)9-6-18-4-2-1-3-5-18/h1-9,16H,10-15,17H2/b9-6+
InChIKeyGWBBATFUKCQMQF-RMKNXTFCSA-N
XLogP4.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 87091837) is (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is O=C(CCN1CCC2(CC1)COc1cc(C(=O)/C=C/c3ccccc3)ccc12)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is GWBBATFUKCQMQF-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H24F3NO5/c27-26(28,29)24(33)35-23(32)10-13-30-14-11-25(12-15-30)17-34-22-16-19(7-8-20(22)25)21(31)9-6-18-4-2-1-3-5-18/h1-9,16H,10-15,17H2/b9-6+.
What are the key properties of (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
(2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 487.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 87091837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).