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

C21H21F3N4O4 — CID 126159130

IUPACN'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide
SMILESCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21F3N4O4/c1-2-10-25-19(30)20(31)28-26-12-14-6-8-17(9-7-14)32-13-18(29)27-16-5-3-4-15(11-16)21(22,23)24/h3-9,11-12H,2,10,13H2,1H3,(H,25,30)(H,27,29)(H,28,31)/b26-12-
InChIKeyKDJMTJCQDATUIL-ZRGSRPPYSA-N
MW450.42 g/mol
LogP2.70
Rot. Bonds8

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

N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide (PubChem CID 126159130) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide
PubChem CID126159130
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC NameN'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide
SMILESCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H21F3N4O4/c1-2-10-25-19(30)20(31)28-26-12-14-6-8-17(9-7-14)32-13-18(29)27-16-5-3-4-15(11-16)21(22,23)24/h3-9,11-12H,2,10,13H2,1H3,(H,25,30)(H,27,29)(H,28,31)/b26-12-
InChIKeyKDJMTJCQDATUIL-ZRGSRPPYSA-N
XLogP2.70
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.70
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-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126158019
N-ethyl-N'-[(Z)-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126164618
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 126173937
N'-[(4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5111974
ethyl 2-[4-[[[3-oxo-3-[3-(trifluoromethyl)anilino]propanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4652637
N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 5014436
ethyl 2-[4-[[[4-oxo-4-[3-(trifluoromethyl)anilino]butanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3522659
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126180831
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
N-propyl-N'-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 126006156
N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126180429
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126173065

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide?
The IUPAC name of N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide (CID 126159130) is N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide is CCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide?
The InChIKey is KDJMTJCQDATUIL-ZRGSRPPYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c1-2-10-25-19(30)20(31)28-26-12-14-6-8-17(9-7-14)32-13-18(29)27-16-5-3-4-15(11-16)21(22,23)24/h3-9,11-12H,2,10,13H2,1H3,(H,25,30)(H,27,29)(H,28,31)/b26-12-.
What are the key properties of N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide?
N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide has a molecular weight of 450.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide is sourced from PubChem (CID 126159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).