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

C26H22F4N4O5 — CID 126158937

IUPACN'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H22F4N4O5/c1-2-38-22-13-16(14-31-34-25(37)24(36)32-18-10-8-17(27)9-11-18)7-12-21(22)39-15-23(35)33-20-6-4-3-5-19(20)26(28,29)30/h3-14H,2,15H2,1H3,(H,32,36)(H,33,35)(H,34,37)/b31-14-
InChIKeyKVOUJZMLSCXESJ-AQLQTECXSA-N
MW546.48 g/mol
LogP4.35
Rot. Bonds9

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

N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126158937) has the molecular formula C26H22F4N4O5 and a molecular weight of 546.48 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
PubChem CID126158937
Molecular FormulaC26H22F4N4O5
Molecular Weight546.48 g/mol
Exact Mass546.15
IUPAC NameN'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C26H22F4N4O5/c1-2-38-22-13-16(14-31-34-25(37)24(36)32-18-10-8-17(27)9-11-18)7-12-21(22)39-15-23(35)33-20-6-4-3-5-19(20)26(28,29)30/h3-14H,2,15H2,1H3,(H,32,36)(H,33,35)(H,34,37)/b31-14-
InChIKeyKVOUJZMLSCXESJ-AQLQTECXSA-N
XLogP4.35
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126175427
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-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126270834
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126163586
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126181791
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126158493
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126260161
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126258311
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177715
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126171653

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126158937) is N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The InChIKey is KVOUJZMLSCXESJ-AQLQTECXSA-N. The full InChI is InChI=1S/C26H22F4N4O5/c1-2-38-22-13-16(14-31-34-25(37)24(36)32-18-10-8-17(27)9-11-18)7-12-21(22)39-15-23(35)33-20-6-4-3-5-19(20)26(28,29)30/h3-14H,2,15H2,1H3,(H,32,36)(H,33,35)(H,34,37)/b31-14-.
What are the key properties of N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 546.48 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126158937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).