(3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one

C20H16F4N2O — CID 175456881

IUPAC(3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
SMILESCN1CC(=Cc2ccncc2)C(=O)/C(=C/c2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C20H16F4N2O/c1-26-11-14(9-13-5-7-25-8-6-13)19(27)15(12-26)10-16-17(20(22,23)24)3-2-4-18(16)21/h2-10H,11-12H2,1H3/b14-9?,15-10+
InChIKeyLGLJKSJQRMHHAT-FTZMGZEASA-N
MW376.35 g/mol
LogP4.22
Rot. Bonds2

About (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one

(3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one (PubChem CID 175456881) has the molecular formula C20H16F4N2O and a molecular weight of 376.35 g/mol. Its IUPAC name is (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
PubChem CID175456881
Molecular FormulaC20H16F4N2O
Molecular Weight376.35 g/mol
Exact Mass376.12
IUPAC Name(3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
SMILESCN1CC(=Cc2ccncc2)C(=O)/C(=C/c2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C20H16F4N2O/c1-26-11-14(9-13-5-7-25-8-6-13)19(27)15(12-26)10-16-17(20(22,23)24)3-2-4-18(16)21/h2-10H,11-12H2,1H3/b14-9?,15-10+
InChIKeyLGLJKSJQRMHHAT-FTZMGZEASA-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

(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
(2Z,6E)-4-methyl-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 16188433
4-Methyl-2,6-bis(3-pyridinylmethylene)cyclohexanone
CID 1587345
(3E,5E)-1-Methyl-3,5-bis(3-pyridinylmethylene)-4-piperidinone
CID 2265242
2,6-Bis(3-pyridylmethylene)cyclohexan-1-one
CID 5322711
(3Z,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
CID 6383479
Mcb-613
CID 2175947
(3Z,5E)-1-Methyl-3,5-bis[(pyridin-3-YL)methylidene]piperidin-4-one
CID 2265240
4-Methyl-2,6-bis(pyridin-4-ylmethylidene)cyclohexan-1-one
CID 3639762
(3E,5E)-1-Methyl-3,5-bis[(pyridin-4-YL)methylidene]piperidin-4-one
CID 5470919
1-[4-(13,14-Difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14554146
1-[4-(13-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885628

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one?
The IUPAC name of (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one (CID 175456881) is (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one.
What is the SMILES notation for (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one?
The canonical SMILES for (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one is CN1CC(=Cc2ccncc2)C(=O)/C(=C/c2c(F)cccc2C(F)(F)F)C1.
What is the InChIKey of (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one?
The InChIKey is LGLJKSJQRMHHAT-FTZMGZEASA-N. The full InChI is InChI=1S/C20H16F4N2O/c1-26-11-14(9-13-5-7-25-8-6-13)19(27)15(12-26)10-16-17(20(22,23)24)3-2-4-18(16)21/h2-10H,11-12H2,1H3/b14-9?,15-10+.
What are the key properties of (3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one?
(3E)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-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-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one is sourced from PubChem (CID 175456881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).