N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

C28H26BrF3N4O6 — CID 126181791

IUPACN'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)cc2C(F)(F)F)c(OCC)c1
InChIInChI=1S/C28H26BrF3N4O6/c1-3-40-22-8-6-5-7-21(22)35-26(38)27(39)36-33-15-17-9-12-23(24(13-17)41-4-2)42-16-25(37)34-20-11-10-18(29)14-19(20)28(30,31)32/h5-15H,3-4,16H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)/b33-15-
InChIKeyRZWHPLSIMCKTTR-UHIZKJEFSA-N
MW651.44 g/mol
LogP5.37
Rot. Bonds11

About N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (PubChem CID 126181791) has the molecular formula C28H26BrF3N4O6 and a molecular weight of 651.44 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
PubChem CID126181791
Molecular FormulaC28H26BrF3N4O6
Molecular Weight651.44 g/mol
Exact Mass650.10
IUPAC NameN'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
SMILESCCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)cc2C(F)(F)F)c(OCC)c1
InChIInChI=1S/C28H26BrF3N4O6/c1-3-40-22-8-6-5-7-21(22)35-26(38)27(39)36-33-15-17-9-12-23(24(13-17)41-4-2)42-16-25(37)34-20-11-10-18(29)14-19(20)28(30,31)32/h5-15H,3-4,16H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)/b33-15-
InChIKeyRZWHPLSIMCKTTR-UHIZKJEFSA-N
XLogP5.37
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.44
LogP ≤ 55.37
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-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126165010
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126161081
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126158937
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126175427
N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126166409
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177715
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126163586
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126179827
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169567
N'-[(Z)-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126177263
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126157970
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126260161

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (CID 126181791) is N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)cc2C(F)(F)F)c(OCC)c1.
What is the InChIKey of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
The InChIKey is RZWHPLSIMCKTTR-UHIZKJEFSA-N. The full InChI is InChI=1S/C28H26BrF3N4O6/c1-3-40-22-8-6-5-7-21(22)35-26(38)27(39)36-33-15-17-9-12-23(24(13-17)41-4-2)42-16-25(37)34-20-11-10-18(29)14-19(20)28(30,31)32/h5-15H,3-4,16H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)/b33-15-.
What are the key properties of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide has a molecular weight of 651.44 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 126181791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).