(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one

C26H24F4N2O3 — CID 139378337

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C26H24F4N2O3/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18/h1-4,11-14H,5-10,15-16H2/b19-11+,20-12+
InChIKeyBYGKPGHZMUCDIN-AYKLPDECSA-N
MW488.48 g/mol
LogP3.84
Rot. Bonds5

About (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one (PubChem CID 139378337) has the molecular formula C26H24F4N2O3 and a molecular weight of 488.48 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
PubChem CID139378337
Molecular FormulaC26H24F4N2O3
Molecular Weight488.48 g/mol
Exact Mass488.17
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C26H24F4N2O3/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18/h1-4,11-14H,5-10,15-16H2/b19-11+,20-12+
InChIKeyBYGKPGHZMUCDIN-AYKLPDECSA-N
XLogP3.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one (CID 139378337) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one is O=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?
The InChIKey is BYGKPGHZMUCDIN-AYKLPDECSA-N. The full InChI is InChI=1S/C26H24F4N2O3/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18/h1-4,11-14H,5-10,15-16H2/b19-11+,20-12+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one has a molecular weight of 488.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one is sourced from PubChem (CID 139378337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).