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

C18H16F3N3O4 — CID 3948634

IUPAC2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccccc1C(F)(F)F)=NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H16F3N3O4/c1-10(23-24-17(28)12-7-6-11(25)9-15(12)26)8-16(27)22-14-5-3-2-4-13(14)18(19,20)21/h2-7,9,25-26H,8H2,1H3,(H,22,27)(H,24,28)
InChIKeyTXGDGFREKOOUJX-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.25
Rot. Bonds5

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

2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (PubChem CID 3948634) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
PubChem CID3948634
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1ccccc1C(F)(F)F)=NNC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H16F3N3O4/c1-10(23-24-17(28)12-7-6-11(25)9-15(12)26)8-16(27)22-14-5-3-2-4-13(14)18(19,20)21/h2-7,9,25-26H,8H2,1H3,(H,22,27)(H,24,28)
InChIKeyTXGDGFREKOOUJX-UHFFFAOYSA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-N-[(E)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 17384509
N-[(Z)-[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 5369499
4-tert-butyl-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 4680333
2,4-dihydroxy-N-[(Z)-[4-oxo-4-(2,4,6-trimethylanilino)butan-2-ylidene]amino]benzamide
CID 5372359
2,4-dihydroxy-N-[(Z)-[4-[(2-methoxydibenzofuran-3-yl)amino]-4-oxobutan-2-ylidene]amino]benzamide
CID 98139648
2,4-dihydroxy-N-[[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 4692567
N-[(E)-[4-(2-chloroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 17385865
N-[(4-anilino-4-oxobutan-2-ylidene)amino]-2-hydroxybenzamide
CID 4287242
N-[(E)-[4-(2-ethylanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6321959
N-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 708171
2-hydroxy-N-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butan-2-ylidene]amino]benzamide
CID 3105634
N-(4-acetamidophenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956034

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (CID 3948634) is 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is CC(CC(=O)Nc1ccccc1C(F)(F)F)=NNC(=O)c1ccc(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The InChIKey is TXGDGFREKOOUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-10(23-24-17(28)12-7-6-11(25)9-15(12)26)8-16(27)22-14-5-3-2-4-13(14)18(19,20)21/h2-7,9,25-26H,8H2,1H3,(H,22,27)(H,24,28).
What are the key properties of 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
2,4-dihydroxy-N-[[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 2,4-dihydroxy-N-[[4-oxo-4-[2-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 3948634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).