(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one

C25H22F4N2O2 — CID 139378401

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one
SMILESCN(C)C/C=C\C(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H22F4N2O2/c1-30(2)9-3-4-24(32)31-14-18(10-16-5-7-20(26)22(28)12-16)25(33)19(15-31)11-17-6-8-21(27)23(29)13-17/h3-8,10-13H,9,14-15H2,1-2H3/b4-3-,18-10+,19-11+
InChIKeyOXBOUARAJUVAIQ-PJZAAREZSA-N
MW458.46 g/mol
LogP4.24
Rot. Bonds5

About (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one (PubChem CID 139378401) has the molecular formula C25H22F4N2O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one
PubChem CID139378401
Molecular FormulaC25H22F4N2O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one
SMILESCN(C)C/C=C\C(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H22F4N2O2/c1-30(2)9-3-4-24(32)31-14-18(10-16-5-7-20(26)22(28)12-16)25(33)19(15-31)11-17-6-8-21(27)23(29)13-17/h3-8,10-13H,9,14-15H2,1-2H3/b4-3-,18-10+,19-11+
InChIKeyOXBOUARAJUVAIQ-PJZAAREZSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
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'}

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Related Compounds

EF-24
CID 9885748
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 2327494
3,5-Bis(flurobenzylidene)piperidin-4-one
CID 5469267
3,5-Bis(2-fluorobenzylidene)-4-piperidone
CID 66993057
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl)methyl]piperidin-4-one
CID 46871899
N-cyclohexyl-3-(4-fluorophenyl)-N-methylacrylamide
CID 1226777
(2Z)-2-methyl-1-(4-methylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 19589550
(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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one (CID 139378401) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one is CN(C)C/C=C\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 (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one?
The InChIKey is OXBOUARAJUVAIQ-PJZAAREZSA-N. The full InChI is InChI=1S/C25H22F4N2O2/c1-30(2)9-3-4-24(32)31-14-18(10-16-5-7-20(26)22(28)12-16)25(33)19(15-31)11-17-6-8-21(27)23(29)13-17/h3-8,10-13H,9,14-15H2,1-2H3/b4-3-,18-10+,19-11+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one has a molecular weight of 458.46 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)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one is sourced from PubChem (CID 139378401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).