(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one

C25H25ClF2N2O2 — CID 163986724

IUPAC(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(Cl)cc3F)C2=O)c(F)c1
InChIInChI=1S/C25H25ClF2N2O2/c1-16-4-5-17(22(27)10-16)11-19-14-30(24(31)8-9-29(2)3)15-20(25(19)32)12-18-6-7-21(26)13-23(18)28/h4-7,10-13H,8-9,14-15H2,1-3H3/b19-11+,20-12+
InChIKeyOLIYKOSYHMAJNC-AYKLPDECSA-N
MW458.94 g/mol
LogP4.76
Rot. Bonds5

About (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one

(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 163986724) has the molecular formula C25H25ClF2N2O2 and a molecular weight of 458.94 g/mol. Its IUPAC name is (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one
PubChem CID163986724
Molecular FormulaC25H25ClF2N2O2
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Name(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(Cl)cc3F)C2=O)c(F)c1
InChIInChI=1S/C25H25ClF2N2O2/c1-16-4-5-17(22(27)10-16)11-19-14-30(24(31)8-9-29(2)3)15-20(25(19)32)12-18-6-7-21(26)13-23(18)28/h4-7,10-13H,8-9,14-15H2,1-3H3/b19-11+,20-12+
InChIKeyOLIYKOSYHMAJNC-AYKLPDECSA-N
XLogP4.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.76
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-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-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

(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(4-fluoro-3-methylphenyl)methylidene]piperidin-4-one
CID 163755394
(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
1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione
CID 166866884
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
(3E,5E)-1-(2-chloroacetyl)-3,5-bis[[4-(dimethylamino)phenyl]methylidene]piperidin-4-one
CID 138377357
(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
CID 69057809
1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
CID 174941607
N-(4-chlorophenyl)-4-[3-(dimethylamino)propanoyl]piperazine-1-carboxamide
CID 110422231
3-(4-chlorophenyl)-1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 110617917
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817392
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one (CID 163986724) is (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(/C=C2\CN(C(=O)CCN(C)C)C/C(=C\c3ccc(Cl)cc3F)C2=O)c(F)c1.
What is the InChIKey of (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is OLIYKOSYHMAJNC-AYKLPDECSA-N. The full InChI is InChI=1S/C25H25ClF2N2O2/c1-16-4-5-17(22(27)10-16)11-19-14-30(24(31)8-9-29(2)3)15-20(25(19)32)12-18-6-7-21(26)13-23(18)28/h4-7,10-13H,8-9,14-15H2,1-3H3/b19-11+,20-12+.
What are the key properties of (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one?
(3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 458.94 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(4-chloro-2-fluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]-5-[(2-fluoro-4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 163986724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).