N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide

C19H16ClF3N4O4 — CID 126165611

IUPACN'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide
SMILESCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C19H16ClF3N4O4/c1-24-17(29)18(30)27-25-9-11-5-6-15(14(20)7-11)31-10-16(28)26-13-4-2-3-12(8-13)19(21,22)23/h2-9H,10H2,1H3,(H,24,29)(H,26,28)(H,27,30)/b25-9-
InChIKeySTKSLOQDRYFHRS-MWYAZZEHSA-N
MW456.81 g/mol
LogP2.57
Rot. Bonds6

About N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide

N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide (PubChem CID 126165611) has the molecular formula C19H16ClF3N4O4 and a molecular weight of 456.81 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide
PubChem CID126165611
Molecular FormulaC19H16ClF3N4O4
Molecular Weight456.81 g/mol
Exact Mass456.08
IUPAC NameN'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide
SMILESCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1
InChIInChI=1S/C19H16ClF3N4O4/c1-24-17(29)18(30)27-25-9-11-5-6-15(14(20)7-11)31-10-16(28)26-13-4-2-3-12(8-13)19(21,22)23/h2-9H,10H2,1H3,(H,24,29)(H,26,28)(H,27,30)/b25-9-
InChIKeySTKSLOQDRYFHRS-MWYAZZEHSA-N
XLogP2.57
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.81
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126158914
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126180429
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126157225
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126173065
N'-[(Z)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-N-methyloxamide
CID 8990228
N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126179111
N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
CID 3702476
N-ethyl-N'-[(Z)-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126164618
2-(2,4-dichlorophenoxy)-N-[[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 4924400
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161438

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide?
The IUPAC name of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide (CID 126165611) is N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide.
What is the SMILES notation for N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide?
The canonical SMILES for N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide is CNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1.
What is the InChIKey of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide?
The InChIKey is STKSLOQDRYFHRS-MWYAZZEHSA-N. The full InChI is InChI=1S/C19H16ClF3N4O4/c1-24-17(29)18(30)27-25-9-11-5-6-15(14(20)7-11)31-10-16(28)26-13-4-2-3-12(8-13)19(21,22)23/h2-9H,10H2,1H3,(H,24,29)(H,26,28)(H,27,30)/b25-9-.
What are the key properties of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide?
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide has a molecular weight of 456.81 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide is sourced from PubChem (CID 126165611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).