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

C26H23F3N4O4 — CID 5014436

IUPACN'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCC(NC(=O)COc1ccc(C=NNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1
InChIInChI=1S/C26H23F3N4O4/c1-17(19-6-3-2-4-7-19)31-23(34)16-37-22-12-10-18(11-13-22)15-30-33-25(36)24(35)32-21-9-5-8-20(14-21)26(27,28)29/h2-15,17H,16H2,1H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyQTMBFJNKNSOXBS-UHFFFAOYSA-N
MW512.49 g/mol
LogP4.05
Rot. Bonds8

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

N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 5014436) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID5014436
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC NameN'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCC(NC(=O)COc1ccc(C=NNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1
InChIInChI=1S/C26H23F3N4O4/c1-17(19-6-3-2-4-7-19)31-23(34)16-37-22-12-10-18(11-13-22)15-30-33-25(36)24(35)32-21-9-5-8-20(14-21)26(27,28)29/h2-15,17H,16H2,1H3,(H,31,34)(H,32,35)(H,33,36)
InChIKeyQTMBFJNKNSOXBS-UHFFFAOYSA-N
XLogP4.05
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.05
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-(3-bromophenyl)-N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 3413827
N-(3,4-dimethylphenyl)-N'-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863602
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 126173937
N'-[[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(1-phenylethyl)oxamide
CID 3702476
N-(2-bromophenyl)-N'-[(Z)-[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 6072071
N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide
CID 126159130
N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 94832391
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]acetamide
CID 126191452
2-[4-[(Z)-[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989780
N'-[(Z)-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126180123
N-[(4-methoxyphenyl)methyl]-N'-[(Z)-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethoxy]phenyl]methylideneamino]oxamide
CID 94863538
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-N-(3,4-dichlorophenyl)oxamide
CID 94832791

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 5014436) is N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is CC(NC(=O)COc1ccc(C=NNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1.
What is the InChIKey of N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is QTMBFJNKNSOXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-17(19-6-3-2-4-7-19)31-23(34)16-37-22-12-10-18(11-13-22)15-30-33-25(36)24(35)32-21-9-5-8-20(14-21)26(27,28)29/h2-15,17H,16H2,1H3,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 512.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 5014436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).