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

C27H27F4N3O2 — CID 139378385

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one
SMILESCN1CCN(CCC(=O)N2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C27H27F4N3O2/c1-32-8-10-33(11-9-32)7-6-26(35)34-16-20(12-18-2-4-22(28)24(30)14-18)27(36)21(17-34)13-19-3-5-23(29)25(31)15-19/h2-5,12-15H,6-11,16-17H2,1H3/b20-12+,21-13+
InChIKeyRNSPOBCBIHWVFI-ZIOPAAQOSA-N
MW501.52 g/mol
LogP3.76
Rot. Bonds5

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

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one (PubChem CID 139378385) has the molecular formula C27H27F4N3O2 and a molecular weight of 501.52 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one
PubChem CID139378385
Molecular FormulaC27H27F4N3O2
Molecular Weight501.52 g/mol
Exact Mass501.20
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one
SMILESCN1CCN(CCC(=O)N2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C27H27F4N3O2/c1-32-8-10-33(11-9-32)7-6-26(35)34-16-20(12-18-2-4-22(28)24(30)14-18)27(36)21(17-34)13-19-3-5-23(29)25(31)15-19/h2-5,12-15H,6-11,16-17H2,1H3/b20-12+,21-13+
InChIKeyRNSPOBCBIHWVFI-ZIOPAAQOSA-N
XLogP3.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.76
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': '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
(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
(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-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 15507192
(3E,5E)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 5387998
4-Piperidinone,5-bis(phenylmethylene)-, monohydrochloride
CID 5388500
(3E,5E)-3,5-bis[(4-fluorophenyl)methylene]-1-prop-2-enoyl-piperidin-4-one
CID 5469427
(3Z,5Z)-1-acryloyl-3,5-dibenzal-4-piperidone
CID 45280982
CID 45281159
CID 45281159

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one (CID 139378385) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one is CN1CCN(CCC(=O)N2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one?
The InChIKey is RNSPOBCBIHWVFI-ZIOPAAQOSA-N. The full InChI is InChI=1S/C27H27F4N3O2/c1-32-8-10-33(11-9-32)7-6-26(35)34-16-20(12-18-2-4-22(28)24(30)14-18)27(36)21(17-34)13-19-3-5-23(29)25(31)15-19/h2-5,12-15H,6-11,16-17H2,1H3/b20-12+,21-13+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one has a molecular weight of 501.52 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one is sourced from PubChem (CID 139378385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).