(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one

C20H17F2NO — CID 8833143

IUPAC(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C/c2cccc(F)c2)C(=O)/C(=C/c2cccc(F)c2)C1
InChIInChI=1S/C20H17F2NO/c1-23-12-16(8-14-4-2-6-18(21)10-14)20(24)17(13-23)9-15-5-3-7-19(22)11-15/h2-11H,12-13H2,1H3/b16-8-,17-9+
InChIKeyOVCILEQAOCARIE-VAQFQWRASA-N
MW325.36 g/mol
LogP3.95
Rot. Bonds2

About (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one

(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 8833143) has the molecular formula C20H17F2NO and a molecular weight of 325.36 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID8833143
Molecular FormulaC20H17F2NO
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C/c2cccc(F)c2)C(=O)/C(=C/c2cccc(F)c2)C1
InChIInChI=1S/C20H17F2NO/c1-23-12-16(8-14-4-2-6-18(21)10-14)20(24)17(13-23)9-15-5-3-7-19(22)11-15/h2-11H,12-13H2,1H3/b16-8-,17-9+
InChIKeyOVCILEQAOCARIE-VAQFQWRASA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one (CID 8833143) is (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one is CN1C/C(=C/c2cccc(F)c2)C(=O)/C(=C/c2cccc(F)c2)C1.
What is the InChIKey of (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is OVCILEQAOCARIE-VAQFQWRASA-N. The full InChI is InChI=1S/C20H17F2NO/c1-23-12-16(8-14-4-2-6-18(21)10-14)20(24)17(13-23)9-15-5-3-7-19(22)11-15/h2-11H,12-13H2,1H3/b16-8-,17-9+.
What are the key properties of (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one?
(3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 325.36 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(3-fluorophenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 8833143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).