(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide

C20H15F3N2O3 — CID 11610769

IUPAC(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
SMILESN#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c21-20(22,23)16-6-2-4-14(9-16)12-25-19(28)15(11-24)5-1-3-13-7-8-17(26)18(27)10-13/h1-10,26-27H,12H2,(H,25,28)/b3-1+,15-5+
InChIKeyVEKMIMXEDWJSDQ-FFBKCXOWSA-N
MW388.35 g/mol
LogP3.90
Rot. Bonds5

About (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide

(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide (PubChem CID 11610769) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
PubChem CID11610769
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide
SMILESN#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N2O3/c21-20(22,23)16-6-2-4-14(9-16)12-25-19(28)15(11-24)5-1-3-13-7-8-17(26)18(27)10-13/h1-10,26-27H,12H2,(H,25,28)/b3-1+,15-5+
InChIKeyVEKMIMXEDWJSDQ-FFBKCXOWSA-N
XLogP3.90
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
CID 142980527
(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11696025
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
CID 11531646
(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane
CID 143111807
CID 23521819
CID 23521819
(2E,4E)-N-benzyl-5-[3,4-bis[[deuterio(methyl)boranyl]sulfanyloxy]phenyl]-2-cyanopenta-2,4-dienamide
CID 59072703
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-(2-pyridin-3-ylethyl)penta-2,4-dienamide
CID 59987138
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide?
The IUPAC name of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide (CID 11610769) is (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide is N#C/C(=C\C=C\c1ccc(O)c(O)c1)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide?
The InChIKey is VEKMIMXEDWJSDQ-FFBKCXOWSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c21-20(22,23)16-6-2-4-14(9-16)12-25-19(28)15(11-24)5-1-3-13-7-8-17(26)18(27)10-13/h1-10,26-27H,12H2,(H,25,28)/b3-1+,15-5+.
What are the key properties of (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide?
(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide has a molecular weight of 388.35 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]penta-2,4-dienamide is sourced from PubChem (CID 11610769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).