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

C27H26F4N2O2 — CID 139378382

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCN2CCCCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C27H26F4N2O2/c28-22-6-4-18(14-24(22)30)12-20-16-33(26(34)8-11-32-9-2-1-3-10-32)17-21(27(20)35)13-19-5-7-23(29)25(31)15-19/h4-7,12-15H,1-3,8-11,16-17H2/b20-12+,21-13+
InChIKeyQNTHWFQFZGUVLW-ZIOPAAQOSA-N
MW486.51 g/mol
LogP5.00
Rot. Bonds5

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

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one (PubChem CID 139378382) has the molecular formula C27H26F4N2O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one
PubChem CID139378382
Molecular FormulaC27H26F4N2O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCN2CCCCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C27H26F4N2O2/c28-22-6-4-18(14-24(22)30)12-20-16-33(26(34)8-11-32-9-2-1-3-10-32)17-21(27(20)35)13-19-5-7-23(29)25(31)15-19/h4-7,12-15H,1-3,8-11,16-17H2/b20-12+,21-13+
InChIKeyQNTHWFQFZGUVLW-ZIOPAAQOSA-N
XLogP5.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 55.00
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
(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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one (CID 139378382) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one is O=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCN2CCCCC2)C/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one?
The InChIKey is QNTHWFQFZGUVLW-ZIOPAAQOSA-N. The full InChI is InChI=1S/C27H26F4N2O2/c28-22-6-4-18(14-24(22)30)12-20-16-33(26(34)8-11-32-9-2-1-3-10-32)17-21(27(20)35)13-19-5-7-23(29)25(31)15-19/h4-7,12-15H,1-3,8-11,16-17H2/b20-12+,21-13+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one has a molecular weight of 486.51 g/mol, XLogP of 5.00, 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-(3-piperidin-1-ylpropanoyl)piperidin-4-one is sourced from PubChem (CID 139378382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).