(2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

C26H24F2N2O — CID 14347330

IUPAC(2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnc1
InChIInChI=1S/C26H24F2N2O/c27-23-11-3-9-21(17-23)25(22-10-4-12-24(28)18-22)13-5-14-26(31)30-16-2-1-7-20-8-6-15-29-19-20/h3-6,8-15,17-19H,1-2,7,16H2,(H,30,31)/b14-5+
InChIKeyXMGXYXVSTYXTSE-LHHJGKSTSA-N
MW418.49 g/mol
LogP5.49
Rot. Bonds9

About (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide

(2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (PubChem CID 14347330) has the molecular formula C26H24F2N2O and a molecular weight of 418.49 g/mol. Its IUPAC name is (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
PubChem CID14347330
Molecular FormulaC26H24F2N2O
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnc1
InChIInChI=1S/C26H24F2N2O/c27-23-11-3-9-21(17-23)25(22-10-4-12-24(28)18-22)13-5-14-26(31)30-16-2-1-7-20-8-6-15-29-19-20/h3-6,8-15,17-19H,1-2,7,16H2,(H,30,31)/b14-5+
InChIKeyXMGXYXVSTYXTSE-LHHJGKSTSA-N
XLogP5.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The IUPAC name of (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide (CID 14347330) is (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is O=C(/C=C/C=C(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnc1.
What is the InChIKey of (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
The InChIKey is XMGXYXVSTYXTSE-LHHJGKSTSA-N. The full InChI is InChI=1S/C26H24F2N2O/c27-23-11-3-9-21(17-23)25(22-10-4-12-24(28)18-22)13-5-14-26(31)30-16-2-1-7-20-8-6-15-29-19-20/h3-6,8-15,17-19H,1-2,7,16H2,(H,30,31)/b14-5+.
What are the key properties of (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide?
(2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide has a molecular weight of 418.49 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(3-fluorophenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide is sourced from PubChem (CID 14347330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).