N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide

C27H25F3N4O5 — CID 3702476

IUPACN'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)NC(C)c2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4O5/c1-17(19-7-4-3-5-8-19)32-25(36)26(37)34-31-15-18-11-12-22(23(13-18)38-2)39-16-24(35)33-21-10-6-9-20(14-21)27(28,29)30/h3-15,17H,16H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyPKCVWESGPZVKBO-UHFFFAOYSA-N
MW542.51 g/mol
LogP4.06
Rot. Bonds9

About N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide

N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide (PubChem CID 3702476) has the molecular formula C27H25F3N4O5 and a molecular weight of 542.51 g/mol. Its IUPAC name is N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
PubChem CID3702476
Molecular FormulaC27H25F3N4O5
Molecular Weight542.51 g/mol
Exact Mass542.18
IUPAC NameN'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)NC(C)c2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4O5/c1-17(19-7-4-3-5-8-19)32-25(36)26(37)34-31-15-18-11-12-22(23(13-18)38-2)39-16-24(35)33-21-10-6-9-20(14-21)27(28,29)30/h3-15,17H,16H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)
InChIKeyPKCVWESGPZVKBO-UHFFFAOYSA-N
XLogP4.06
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.06
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-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
N'-[(Z)-[3-ethoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 40977454
N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 5014436
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126173065
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126180429
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
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-methyloxamide
CID 126165611
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
ethyl 4-[[2-[2-methoxy-4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
CID 4688879
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126180831

Frequently Asked Questions

What is the IUPAC name of N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide?
The IUPAC name of N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide (CID 3702476) is N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide.
What is the SMILES notation for N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide?
The canonical SMILES for N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide is COc1cc(C=NNC(=O)C(=O)NC(C)c2ccccc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide?
The InChIKey is PKCVWESGPZVKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O5/c1-17(19-7-4-3-5-8-19)32-25(36)26(37)34-31-15-18-11-12-22(23(13-18)38-2)39-16-24(35)33-21-10-6-9-20(14-21)27(28,29)30/h3-15,17H,16H2,1-2H3,(H,32,36)(H,33,35)(H,34,37).
What are the key properties of N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide?
N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide has a molecular weight of 542.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide is sourced from PubChem (CID 3702476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).