N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide

C19H15F6N3O3 — CID 6904540

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide
SMILESCc1ccc(NC(=O)/C=N/OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H15F6N3O3/c1-11-2-4-14(5-3-11)27-16(29)9-26-31-10-17(30)28-15-7-12(18(20,21)22)6-13(8-15)19(23,24)25/h2-9H,10H2,1H3,(H,27,29)(H,28,30)/b26-9+
InChIKeyAAIPFKMXDZMFLC-JQAMDZJQSA-N
MW447.34 g/mol
LogP4.61
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide (PubChem CID 6904540) has the molecular formula C19H15F6N3O3 and a molecular weight of 447.34 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide
PubChem CID6904540
Molecular FormulaC19H15F6N3O3
Molecular Weight447.34 g/mol
Exact Mass447.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide
SMILESCc1ccc(NC(=O)/C=N/OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H15F6N3O3/c1-11-2-4-14(5-3-11)27-16(29)9-26-31-10-17(30)28-15-7-12(18(20,21)22)6-13(8-15)19(23,24)25/h2-9H,10H2,1H3,(H,27,29)(H,28,30)/b26-9+
InChIKeyAAIPFKMXDZMFLC-JQAMDZJQSA-N
XLogP4.61
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.61
H-Bond Donors ≤ 52
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

2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-(4-methylphenyl)acetamide
CID 60528918
2-[(Z)-(4-methylphenyl)methylideneamino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7705192
N-methyl-3-[[2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetyl]amino]benzamide
CID 24581644
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 7926539
N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 6904886
2-[(Z)-[2-(2,4-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(4-propan-2-ylphenyl)acetamide
CID 7665428
2-[(Z)-[2-(2,4-dimethylanilino)-2-oxoethylidene]amino]oxy-N-(2,4-dimethylphenyl)acetamide
CID 7665698
2-[(Z)-(3-fluorophenyl)methylideneamino]oxy-N-(4-methylphenyl)acetamide
CID 7704346
4-[[2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]benzamide
CID 7705350
N-(4-ethoxyphenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705393
N-(4-cyanophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705396
2-(4-acetamidophenyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 9207196

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide (CID 6904540) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide is Cc1ccc(NC(=O)/C=N/OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide?
The InChIKey is AAIPFKMXDZMFLC-JQAMDZJQSA-N. The full InChI is InChI=1S/C19H15F6N3O3/c1-11-2-4-14(5-3-11)27-16(29)9-26-31-10-17(30)28-15-7-12(18(20,21)22)6-13(8-15)19(23,24)25/h2-9H,10H2,1H3,(H,27,29)(H,28,30)/b26-9+.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide has a molecular weight of 447.34 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide is sourced from PubChem (CID 6904540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).