N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

C26H22BrF3N4O4 — CID 126168287

IUPACN'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22BrF3N4O4/c1-15-5-3-6-16(2)23(15)33-24(36)25(37)34-31-13-17-11-19(27)9-10-21(17)38-14-22(35)32-20-8-4-7-18(12-20)26(28,29)30/h3-13H,14H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)/b31-13-
InChIKeyBTIMROQCUUHXIF-AAPHRLRXSA-N
MW591.38 g/mol
LogP5.19
Rot. Bonds7

About N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 126168287) has the molecular formula C26H22BrF3N4O4 and a molecular weight of 591.38 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
PubChem CID126168287
Molecular FormulaC26H22BrF3N4O4
Molecular Weight591.38 g/mol
Exact Mass590.08
IUPAC NameN'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H22BrF3N4O4/c1-15-5-3-6-16(2)23(15)33-24(36)25(37)34-31-13-17-11-19(27)9-10-21(17)38-14-22(35)32-20-8-4-7-18(12-20)26(28,29)30/h3-13H,14H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)/b31-13-
InChIKeyBTIMROQCUUHXIF-AAPHRLRXSA-N
XLogP5.19
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.38
LogP ≤ 55.19
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)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126157361
N'-[(Z)-[5-bromo-2-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126182068
N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126172551
N'-[(Z)-[5-chloro-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propan-2-yloxamide
CID 126179111
N'-[(Z)-[5-bromo-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126171649
N'-[(Z)-[2-[2-(3,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126271021
N-(2,6-dimethylphenyl)-N'-[(Z)-[2-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126275106
N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 137129490
N'-[(Z)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-N-ethyloxamide
CID 126181829
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-methyloxamide
CID 126165611
N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126271705
N'-[(Z)-[5-bromo-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-cyclopropyloxamide
CID 126274039

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The IUPAC name of N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (CID 126168287) is N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is Cc1cccc(C)c1NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
The InChIKey is BTIMROQCUUHXIF-AAPHRLRXSA-N. The full InChI is InChI=1S/C26H22BrF3N4O4/c1-15-5-3-6-16(2)23(15)33-24(36)25(37)34-31-13-17-11-19(27)9-10-21(17)38-14-22(35)32-20-8-4-7-18(12-20)26(28,29)30/h3-13H,14H2,1-2H3,(H,32,35)(H,33,36)(H,34,37)/b31-13-.
What are the key properties of N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?
N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 591.38 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 126168287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).