(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one

C26H23F3N2O3 — CID 163751118

IUPAC(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one
SMILESCc1cc(/C=C2\CN(C(=O)N3CCC(=O)CC3)C/C(=C\c3ccc(F)c(F)c3)C2=O)ccc1F
InChIInChI=1S/C26H23F3N2O3/c1-16-10-17(2-4-22(16)27)11-19-14-31(26(34)30-8-6-21(32)7-9-30)15-20(25(19)33)12-18-3-5-23(28)24(29)13-18/h2-5,10-13H,6-9,14-15H2,1H3/b19-11+,20-12+
InChIKeyMKBPWALMFAFZCN-AYKLPDECSA-N
MW468.48 g/mol
LogP4.55
Rot. Bonds2

About (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one

(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one (PubChem CID 163751118) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one
PubChem CID163751118
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one
SMILESCc1cc(/C=C2\CN(C(=O)N3CCC(=O)CC3)C/C(=C\c3ccc(F)c(F)c3)C2=O)ccc1F
InChIInChI=1S/C26H23F3N2O3/c1-16-10-17(2-4-22(16)27)11-19-14-31(26(34)30-8-6-21(32)7-9-30)15-20(25(19)33)12-18-3-5-23(28)24(29)13-18/h2-5,10-13H,6-9,14-15H2,1H3/b19-11+,20-12+
InChIKeyMKBPWALMFAFZCN-AYKLPDECSA-N
XLogP4.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one?
The IUPAC name of (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one (CID 163751118) is (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one is Cc1cc(/C=C2\CN(C(=O)N3CCC(=O)CC3)C/C(=C\c3ccc(F)c(F)c3)C2=O)ccc1F.
What is the InChIKey of (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one?
The InChIKey is MKBPWALMFAFZCN-AYKLPDECSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-16-10-17(2-4-22(16)27)11-19-14-31(26(34)30-8-6-21(32)7-9-30)15-20(25(19)33)12-18-3-5-23(28)24(29)13-18/h2-5,10-13H,6-9,14-15H2,1H3/b19-11+,20-12+.
What are the key properties of (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one?
(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one has a molecular weight of 468.48 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-1-(4-oxopiperidine-1-carbonyl)piperidin-4-one is sourced from PubChem (CID 163751118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).