(3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one

C20H16F4N2O — CID 175456918

IUPAC(3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1CC(=Cc2cccnc2)C(=O)/C(=C/c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C20H16F4N2O/c1-26-11-15(7-13-3-2-6-25-10-13)19(27)16(12-26)8-14-4-5-17(21)9-18(14)20(22,23)24/h2-10H,11-12H2,1H3/b15-7?,16-8+
InChIKeyVWCYKNKSSLCLGF-IJBGJYQBSA-N
MW376.35 g/mol
LogP4.22
Rot. Bonds2

About (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one

(3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (PubChem CID 175456918) has the molecular formula C20H16F4N2O and a molecular weight of 376.35 g/mol. Its IUPAC name is (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
PubChem CID175456918
Molecular FormulaC20H16F4N2O
Molecular Weight376.35 g/mol
Exact Mass376.12
IUPAC Name(3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1CC(=Cc2cccnc2)C(=O)/C(=C/c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C20H16F4N2O/c1-26-11-15(7-13-3-2-6-25-10-13)19(27)16(12-26)8-14-4-5-17(21)9-18(14)20(22,23)24/h2-10H,11-12H2,1H3/b15-7?,16-8+
InChIKeyVWCYKNKSSLCLGF-IJBGJYQBSA-N
XLogP4.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 169098271
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
(3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 175456881
(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155561364
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 134814020
(3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one
CID 47086971
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155524271
3,5-bis[(2,4-dimethylphenyl)methylidene]-1-methylpiperidin-4-one
CID 3872837
3-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine
CID 46317075
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-4-one
CID 2427470
(3E)-1-ethyl-3-(pyridin-3-ylmethylidene)piperidin-4-one
CID 110540698

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (CID 175456918) is (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is CN1CC(=Cc2cccnc2)C(=O)/C(=C/c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The InChIKey is VWCYKNKSSLCLGF-IJBGJYQBSA-N. The full InChI is InChI=1S/C20H16F4N2O/c1-26-11-15(7-13-3-2-6-25-10-13)19(27)16(12-26)8-14-4-5-17(21)9-18(14)20(22,23)24/h2-10H,11-12H2,1H3/b15-7?,16-8+.
What are the key properties of (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
(3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one has a molecular weight of 376.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 175456918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).