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

C24H19F4NO2 — CID 163505454

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one
SMILESCC/C=C\C(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H19F4NO2/c1-2-3-4-23(30)29-13-17(9-15-5-7-19(25)21(27)11-15)24(31)18(14-29)10-16-6-8-20(26)22(28)12-16/h3-12H,2,13-14H2,1H3/b4-3-,17-9+,18-10+
InChIKeyCYEVMUXXOCLFIJ-KIACZZMOSA-N
MW429.41 g/mol
LogP5.09
Rot. Bonds4

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

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one (PubChem CID 163505454) has the molecular formula C24H19F4NO2 and a molecular weight of 429.41 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one
PubChem CID163505454
Molecular FormulaC24H19F4NO2
Molecular Weight429.41 g/mol
Exact Mass429.14
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one
SMILESCC/C=C\C(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H19F4NO2/c1-2-3-4-23(30)29-13-17(9-15-5-7-19(25)21(27)11-15)24(31)18(14-29)10-16-6-8-20(26)22(28)12-16/h3-12H,2,13-14H2,1H3/b4-3-,17-9+,18-10+
InChIKeyCYEVMUXXOCLFIJ-KIACZZMOSA-N
XLogP5.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-pent-2-enoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one (CID 163505454) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one is CC/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)-pent-2-enoyl]piperidin-4-one?
The InChIKey is CYEVMUXXOCLFIJ-KIACZZMOSA-N. The full InChI is InChI=1S/C24H19F4NO2/c1-2-3-4-23(30)29-13-17(9-15-5-7-19(25)21(27)11-15)24(31)18(14-29)10-16-6-8-20(26)22(28)12-16/h3-12H,2,13-14H2,1H3/b4-3-,17-9+,18-10+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one has a molecular weight of 429.41 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-pent-2-enoyl]piperidin-4-one is sourced from PubChem (CID 163505454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).