N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

C26H23F3N4O6 — CID 126180123

IUPACN'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)cc1
InChIInChI=1S/C26H23F3N4O6/c1-37-20-9-7-18(8-10-20)32-24(35)25(36)33-30-14-16-6-11-21(22(12-16)38-2)39-15-23(34)31-19-5-3-4-17(13-19)26(27,28)29/h3-14H,15H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/b30-14-
InChIKeyKUBPQQZAASUZRR-CPDSRJINSA-N
MW544.49 g/mol
LogP3.83
Rot. Bonds9

About N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (PubChem CID 126180123) has the molecular formula C26H23F3N4O6 and a molecular weight of 544.49 g/mol. Its IUPAC name is N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
PubChem CID126180123
Molecular FormulaC26H23F3N4O6
Molecular Weight544.49 g/mol
Exact Mass544.16
IUPAC NameN'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)cc1
InChIInChI=1S/C26H23F3N4O6/c1-37-20-9-7-18(8-10-20)32-24(35)25(36)33-30-14-16-6-11-21(22(12-16)38-2)39-15-23(34)31-19-5-3-4-17(13-19)26(27,28)29/h3-14H,15H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/b30-14-
InChIKeyKUBPQQZAASUZRR-CPDSRJINSA-N
XLogP3.83
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126173065
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126180831
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
CID 3702476
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
N'-[(Z)-[3-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126166310
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910
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-methyloxamide
CID 126165611
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4688879
N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126169776

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (CID 126180123) is N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)cc1.
What is the InChIKey of N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
The InChIKey is KUBPQQZAASUZRR-CPDSRJINSA-N. The full InChI is InChI=1S/C26H23F3N4O6/c1-37-20-9-7-18(8-10-20)32-24(35)25(36)33-30-14-16-6-11-21(22(12-16)38-2)39-15-23(34)31-19-5-3-4-17(13-19)26(27,28)29/h3-14H,15H2,1-2H3,(H,31,34)(H,32,35)(H,33,36)/b30-14-.
What are the key properties of N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide has a molecular weight of 544.49 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 126180123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).