(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one

C19H17FN2O — CID 169098271

IUPAC(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C19H17FN2O/c1-22-12-16(9-14-4-6-18(20)7-5-14)19(23)17(13-22)10-15-3-2-8-21-11-15/h2-11H,12-13H2,1H3/b16-9+,17-10+
InChIKeyYXGGXUJGFSAPGM-CZCYGEDCSA-N
MW308.36 g/mol
LogP3.20
Rot. Bonds2

About (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one

(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (PubChem CID 169098271) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
PubChem CID169098271
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
SMILESCN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C19H17FN2O/c1-22-12-16(9-14-4-6-18(20)7-5-14)19(23)17(13-22)10-15-3-2-8-21-11-15/h2-11H,12-13H2,1H3/b16-9+,17-10+
InChIKeyYXGGXUJGFSAPGM-CZCYGEDCSA-N
XLogP3.20
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.20
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)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
(3E)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 175456918
(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
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(3Z,5E)-3-[(4-fluorophenyl)methylidene]-5-[(3Z)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-ylidene]-1-methylpiperidin-4-one
CID 17275088
(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 175456871
(3Z)-3,5-bis[(4-fluorophenyl)methylidene]-1-propan-2-ylpiperidin-4-one
CID 7007670
(3E,5E)-1-methyl-3,5-bis[(4-methylsulfanylphenyl)methylidene]piperidin-4-one;hydrochloride
CID 54602249
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-methylpiperidin-4-one;hydrochloride
CID 5468195
(3E)-3-[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 110540652
(3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 175456881

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one (CID 169098271) is (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is CN1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
The InChIKey is YXGGXUJGFSAPGM-CZCYGEDCSA-N. The full InChI is InChI=1S/C19H17FN2O/c1-22-12-16(9-14-4-6-18(20)7-5-14)19(23)17(13-22)10-15-3-2-8-21-11-15/h2-11H,12-13H2,1H3/b16-9+,17-10+.
What are the key properties of (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one?
(3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one has a molecular weight of 308.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 169098271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).