1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione

C25H22F4N2O3 — CID 166866884

IUPAC1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione
SMILESCN(C)CCC(=O)C(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H22F4N2O3/c1-30(2)8-7-23(32)25(34)31-13-17(9-15-3-5-19(26)21(28)11-15)24(33)18(14-31)10-16-4-6-20(27)22(29)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+
InChIKeyHZLPSFNBUYJJHI-BEQMOXJMSA-N
MW474.45 g/mol
LogP3.64
Rot. Bonds6

About 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione

1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione (PubChem CID 166866884) has the molecular formula C25H22F4N2O3 and a molecular weight of 474.45 g/mol. Its IUPAC name is 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione.

Molecular Properties

Compound Name1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione
PubChem CID166866884
Molecular FormulaC25H22F4N2O3
Molecular Weight474.45 g/mol
Exact Mass474.16
IUPAC Name1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione
SMILESCN(C)CCC(=O)C(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H22F4N2O3/c1-30(2)8-7-23(32)25(34)31-13-17(9-15-3-5-19(26)21(28)11-15)24(33)18(14-31)10-16-4-6-20(27)22(29)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+
InChIKeyHZLPSFNBUYJJHI-BEQMOXJMSA-N
XLogP3.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one
CID 163751118
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
(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)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(1-methylpyrrolidine-3-carbonyl)piperidin-4-one
CID 139371808
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
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide
CID 139371142
(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378319
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
CID 139371629
(3Z,5E)-1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one;hydrate;hydrochloride
CID 69057809
bis(1-[4-[2-(dimethylamino)ethoxy]benzoyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one);hydrate;dihydrochloride
CID 173134512

Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione?
The IUPAC name of 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione (CID 166866884) is 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione.
What is the SMILES notation for 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione?
The canonical SMILES for 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione is CN(C)CCC(=O)C(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione?
The InChIKey is HZLPSFNBUYJJHI-BEQMOXJMSA-N. The full InChI is InChI=1S/C25H22F4N2O3/c1-30(2)8-7-23(32)25(34)31-13-17(9-15-3-5-19(26)21(28)11-15)24(33)18(14-31)10-16-4-6-20(27)22(29)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+.
What are the key properties of 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione?
1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione has a molecular weight of 474.45 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-(dimethylamino)butane-1,2-dione is sourced from PubChem (CID 166866884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).