N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide

C16H11ClF3N3O4 — CID 135647190

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N3O4/c17-11-3-2-9(6-10(11)16(18,19)20)22-14(26)15(27)23-21-7-8-1-4-12(24)13(25)5-8/h1-7,24-25H,(H,22,26)(H,23,27)/b21-7+
InChIKeyWOWNSEQWMVSKPT-QPSGOUHRSA-N
MW401.73 g/mol
LogP2.86
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide (PubChem CID 135647190) has the molecular formula C16H11ClF3N3O4 and a molecular weight of 401.73 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide
PubChem CID135647190
Molecular FormulaC16H11ClF3N3O4
Molecular Weight401.73 g/mol
Exact Mass401.04
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H11ClF3N3O4/c17-11-3-2-9(6-10(11)16(18,19)20)22-14(26)15(27)23-21-7-8-1-4-12(24)13(25)5-8/h1-7,24-25H,(H,22,26)(H,23,27)/b21-7+
InChIKeyWOWNSEQWMVSKPT-QPSGOUHRSA-N
XLogP2.86
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 25251109
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 3117787
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 3470850
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-fluorophenyl)methylideneamino]oxamide
CID 94846404
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126008645
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2-hydroxy-5-methylphenyl)oxamide
CID 108515794
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
CID 6249380
N-(3-chloro-4-fluorophenyl)-N'-[(E)-(3,4-dichlorophenyl)methylideneamino]oxamide
CID 19658573
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
N-(3,4-dichlorophenyl)-N'-[(4-fluorophenyl)methylideneamino]oxamide
CID 2063705
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 94837009
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 135679282

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide (CID 135647190) is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide is O=C(N/N=C/c1ccc(O)c(O)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide?
The InChIKey is WOWNSEQWMVSKPT-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H11ClF3N3O4/c17-11-3-2-9(6-10(11)16(18,19)20)22-14(26)15(27)23-21-7-8-1-4-12(24)13(25)5-8/h1-7,24-25H,(H,22,26)(H,23,27)/b21-7+.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide has a molecular weight of 401.73 g/mol, XLogP of 2.86, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 135647190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).