(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one

C25H25F3N2O2 — CID 163755394

IUPAC(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one
SMILESCc1cc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(F)c(F)c3)C2=O)ccc1F
InChIInChI=1S/C25H25F3N2O2/c1-16-10-17(4-6-21(16)26)11-19-14-30(24(31)8-9-29(2)3)15-20(25(19)32)12-18-5-7-22(27)23(28)13-18/h4-7,10-13H,8-9,14-15H2,1-3H3/b19-11+,20-12+
InChIKeyYJDZEJXJAIRHGE-AYKLPDECSA-N
MW442.48 g/mol
LogP4.24
Rot. Bonds5

About (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one

(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one (PubChem CID 163755394) has the molecular formula C25H25F3N2O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one
PubChem CID163755394
Molecular FormulaC25H25F3N2O2
Molecular Weight442.48 g/mol
Exact Mass442.19
IUPAC Name(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one
SMILESCc1cc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(F)c(F)c3)C2=O)ccc1F
InChIInChI=1S/C25H25F3N2O2/c1-16-10-17(4-6-21(16)26)11-19-14-30(24(31)8-9-29(2)3)15-20(25(19)32)12-18-5-7-22(27)23(28)13-18/h4-7,10-13H,8-9,14-15H2,1-3H3/b19-11+,20-12+
InChIKeyYJDZEJXJAIRHGE-AYKLPDECSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.24
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'}

Analyze (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione
CID 166866884
(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one
CID 163751118
(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one
CID 163986724
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one
CID 139371808
(3E,5E)-1-benzoyl-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one;(3E,5E)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one;(3E,5E)-1-[(3,4-difluorophenyl)methyl]-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one;(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)acetyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one;(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[2-(dimethylamino)ethylsulfonyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one;2-(dimethylamino)ethyl (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxopiperidine-1-carboxylate
CID 163933918
(3E,5E)-3,5-bis[(2-chloro-3-methylphenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one;(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one;(3E,5E)-3-[(3-chloro-5-methylphenyl)methylidene]-5-[(3,5-dichlorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one;(3E,5E)-3-[(4-chloro-3-methylphenyl)methylidene]-5-[(3,4-dichlorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one;(3E,5E)-1-[3-(dimethylamino)propanoyl]-3-[(3,4-dimethylphenyl)methylidene]-5-[(3-methoxy-4-methylphenyl)methylidene]piperidin-4-one;(3E,5E)-1-[3-(dimethylamino)propanoyl]-3-[(4-fluorophenyl)methylidene]-5-[(4-methylphenyl)methylidene]piperidin-4-one
CID 163986722
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide
CID 170021095
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 139371322
(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 138377357
(3E)-3-[(3,4-difluorophenyl)methylidene]-5,7-dimethylchromen-4-one
CID 60583274
N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide
CID 163868220

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one (CID 163755394) is (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one is Cc1cc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(F)c(F)c3)C2=O)ccc1F.
What is the InChIKey of (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is YJDZEJXJAIRHGE-AYKLPDECSA-N. The full InChI is InChI=1S/C25H25F3N2O2/c1-16-10-17(4-6-21(16)26)11-19-14-30(24(31)8-9-29(2)3)15-20(25(19)32)12-18-5-7-22(27)23(28)13-18/h4-7,10-13H,8-9,14-15H2,1-3H3/b19-11+,20-12+.
What are the key properties of (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one?
(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 442.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 163755394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).