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

C24H17ClF4N4O4 — CID 126158914

IUPACN'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF4N4O4/c25-19-10-14(12-30-33-23(36)22(35)32-17-7-5-16(26)6-8-17)4-9-20(19)37-13-21(34)31-18-3-1-2-15(11-18)24(27,28)29/h1-12H,13H2,(H,31,34)(H,32,35)(H,33,36)/b30-12-
InChIKeyFQNPMPHCCWNMGM-FTCYSYDXSA-N
MW536.87 g/mol
LogP4.60
Rot. Bonds7

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

N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126158914) has the molecular formula C24H17ClF4N4O4 and a molecular weight of 536.87 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
PubChem CID126158914
Molecular FormulaC24H17ClF4N4O4
Molecular Weight536.87 g/mol
Exact Mass536.09
IUPAC NameN'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESO=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc1Cl)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF4N4O4/c25-19-10-14(12-30-33-23(36)22(35)32-17-7-5-16(26)6-8-17)4-9-20(19)37-13-21(34)31-18-3-1-2-15(11-18)24(27,28)29/h1-12H,13H2,(H,31,34)(H,32,35)(H,33,36)/b30-12-
InChIKeyFQNPMPHCCWNMGM-FTCYSYDXSA-N
XLogP4.60
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.87
LogP ≤ 54.60
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-methyloxamide
CID 126165611
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126157225
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-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126266403
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
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-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)oxamide
CID 8931675
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126275304
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126008645
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-(4-fluorophenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126158914) is N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is O=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)cc1Cl)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The InChIKey is FQNPMPHCCWNMGM-FTCYSYDXSA-N. The full InChI is InChI=1S/C24H17ClF4N4O4/c25-19-10-14(12-30-33-23(36)22(35)32-17-7-5-16(26)6-8-17)4-9-20(19)37-13-21(34)31-18-3-1-2-15(11-18)24(27,28)29/h1-12H,13H2,(H,31,34)(H,32,35)(H,33,36)/b30-12-.
What are the key properties of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 536.87 g/mol, XLogP of 4.60, 7 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-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126158914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).