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

C24H22F4N2O2 — CID 139378424

IUPAC(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one
SMILESCN(C)CCC(=O)N1C/C(=C\c2cc(F)cc(F)c2)C(=O)/C(=C/c2cc(F)cc(F)c2)C1
InChIInChI=1S/C24H22F4N2O2/c1-29(2)4-3-23(31)30-13-17(5-15-7-19(25)11-20(26)8-15)24(32)18(14-30)6-16-9-21(27)12-22(28)10-16/h5-12H,3-4,13-14H2,1-2H3/b17-5+,18-6+
InChIKeySEFNXOGLJKMLOO-QJZPKIEXSA-N
MW446.44 g/mol
LogP4.07
Rot. Bonds5

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

(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one (PubChem CID 139378424) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one
PubChem CID139378424
Molecular FormulaC24H22F4N2O2
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one
SMILESCN(C)CCC(=O)N1C/C(=C\c2cc(F)cc(F)c2)C(=O)/C(=C/c2cc(F)cc(F)c2)C1
InChIInChI=1S/C24H22F4N2O2/c1-29(2)4-3-23(31)30-13-17(5-15-7-19(25)11-20(26)8-15)24(32)18(14-30)6-16-9-21(27)12-22(28)10-16/h5-12H,3-4,13-14H2,1-2H3/b17-5+,18-6+
InChIKeySEFNXOGLJKMLOO-QJZPKIEXSA-N
XLogP4.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.07
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)-3,5-bis[(2-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 2327494
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]piperidin-4-one
CID 46871899
(3Z,5Z)-1-acryloyl-3,5-bis(4-fluorobenzylidene)-4-piperidone
CID 45280989
(3E,5E)-3,5-dibenzylidene-1-prop-2-enoylpiperidin-4-one
CID 5351364
1-Piperidinecarboxylic acid, 4-oxo-3,5-bis(phenyl-methylene)-, ethyl ester
CID 5388001
(3e,5e)-3,5-Bis(2-fluorobenzylidene)-1-ethyl-piperidin-4-one
CID 20416687
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 23947491
(3E,5E)-3,5-Bis[(4-methylphenyl)methylidene]-1-(prop-2-enoyl)piperidin-4-one
CID 24796898
(3E,5E)-1-methyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 2265530
(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 15507192
4-Piperidinone, 1-methyl-3,5-bis(3-phenyl-2-propenylidene)-
CID 370648
(3E,5E)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 5387998

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one (CID 139378424) is (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one is CN(C)CCC(=O)N1C/C(=C\c2cc(F)cc(F)c2)C(=O)/C(=C/c2cc(F)cc(F)c2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one?
The InChIKey is SEFNXOGLJKMLOO-QJZPKIEXSA-N. The full InChI is InChI=1S/C24H22F4N2O2/c1-29(2)4-3-23(31)30-13-17(5-15-7-19(25)11-20(26)8-15)24(32)18(14-30)6-16-9-21(27)12-22(28)10-16/h5-12H,3-4,13-14H2,1-2H3/b17-5+,18-6+.
What are the key properties of (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one?
(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one has a molecular weight of 446.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one is sourced from PubChem (CID 139378424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).