3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide

C18H16F3N3O4 — CID 17384509

IUPAC3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1ccccc1C(F)(F)F)=N\NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H16F3N3O4/c1-10(23-24-17(28)11-6-7-14(25)15(26)9-11)8-16(27)22-13-5-3-2-4-12(13)18(19,20)21/h2-7,9,25-26H,8H2,1H3,(H,22,27)(H,24,28)/b23-10+
InChIKeyFNUFFJNEDCWRQY-AUEPDCJTSA-N
MW395.34 g/mol
LogP3.25
Rot. Bonds5

About 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide

3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (PubChem CID 17384509) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
PubChem CID17384509
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESC/C(CC(=O)Nc1ccccc1C(F)(F)F)=N\NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C18H16F3N3O4/c1-10(23-24-17(28)11-6-7-14(25)15(26)9-11)8-16(27)22-13-5-3-2-4-12(13)18(19,20)21/h2-7,9,25-26H,8H2,1H3,(H,22,27)(H,24,28)/b23-10+
InChIKeyFNUFFJNEDCWRQY-AUEPDCJTSA-N
XLogP3.25
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 4680333
N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 5369499
2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 3948634
N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
4-hydroxy-3-methyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 107676526
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-fluorobenzamide
CID 4662875
3-bromo-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3916438
N-[[4-(2-methoxyanilino)-4-oxobutan-2-ylidene]amino]naphthalene-2-carboxamide
CID 4115333
N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-methoxybenzamide
CID 585009
N-(4-acetamidophenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956034
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
3-chloro-N-[[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 4914002

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The IUPAC name of 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (CID 17384509) is 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The canonical SMILES for 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is C/C(CC(=O)Nc1ccccc1C(F)(F)F)=N\NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The InChIKey is FNUFFJNEDCWRQY-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-10(23-24-17(28)11-6-7-14(25)15(26)9-11)8-16(27)22-13-5-3-2-4-12(13)18(19,20)21/h2-7,9,25-26H,8H2,1H3,(H,22,27)(H,24,28)/b23-10+.
What are the key properties of 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide has a molecular weight of 395.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 17384509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).