2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide

C19H18F3N3O3 — CID 2889180

IUPAC2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC(=O)c1cccc(C)c1O
InChIInChI=1S/C19H18F3N3O3/c1-11-5-3-8-15(17(11)27)18(28)25-24-12(2)9-16(26)23-14-7-4-6-13(10-14)19(20,21)22/h3-8,10,27H,9H2,1-2H3,(H,23,26)(H,25,28)
InChIKeyHOQNCFMUJSJSCX-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.85
Rot. Bonds5

About 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide

2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (PubChem CID 2889180) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
PubChem CID2889180
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
SMILESCC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC(=O)c1cccc(C)c1O
InChIInChI=1S/C19H18F3N3O3/c1-11-5-3-8-15(17(11)27)18(28)25-24-12(2)9-16(26)23-14-7-4-6-13(10-14)19(20,21)22/h3-8,10,27H,9H2,1-2H3,(H,23,26)(H,25,28)
InChIKeyHOQNCFMUJSJSCX-UHFFFAOYSA-N
XLogP3.85
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(Z)-[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide
CID 6012087
3-(formylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 3396370
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273
2-hydroxy-3-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]benzamide
CID 17126801
(3Z)-3-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 6175992
2-hydroxy-N-[(Z)-[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 5371078
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 135765580
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664
3-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 4587745
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
[2-(methylamino)-2-oxoethyl]-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
CID 8771629
N-(4-acetylphenyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108956065

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The IUPAC name of 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide (CID 2889180) is 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is CC(CC(=O)Nc1cccc(C(F)(F)F)c1)=NNC(=O)c1cccc(C)c1O.
What is the InChIKey of 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
The InChIKey is HOQNCFMUJSJSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-11-5-3-8-15(17(11)27)18(28)25-24-12(2)9-16(26)23-14-7-4-6-13(10-14)19(20,21)22/h3-8,10,27H,9H2,1-2H3,(H,23,26)(H,25,28).
What are the key properties of 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide?
2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide has a molecular weight of 393.37 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-N-[[4-oxo-4-[3-(trifluoromethyl)anilino]butan-2-ylidene]amino]benzamide is sourced from PubChem (CID 2889180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).