N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C25H21F3N4O4 — CID 126173937

IUPACN'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H21F3N4O4/c1-16-5-2-3-8-21(16)31-22(33)15-36-20-11-9-17(10-12-20)14-29-32-24(35)23(34)30-19-7-4-6-18(13-19)25(26,27)28/h2-14H,15H2,1H3,(H,30,34)(H,31,33)(H,32,35)/b29-14-
InChIKeyJMFYCFIEGAAAHT-NUJZUDFISA-N
MW498.46 g/mol
LogP4.12
Rot. Bonds7

About N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 126173937) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID126173937
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC NameN'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H21F3N4O4/c1-16-5-2-3-8-21(16)31-22(33)15-36-20-11-9-17(10-12-20)14-29-32-24(35)23(34)30-19-7-4-6-18(13-19)25(26,27)28/h2-14H,15H2,1H3,(H,30,34)(H,31,33)(H,32,35)/b29-14-
InChIKeyJMFYCFIEGAAAHT-NUJZUDFISA-N
XLogP4.12
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 54.12
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'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 126181865
N'-[[4-[2-oxo-2-(1-phenylethylamino)ethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 5014436
N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-propyloxamide
CID 126159130
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126269997
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126271690
N'-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 6893019
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 126171248
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94832973
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-chlorophenyl)oxamide
CID 126264692
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126268895
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126167618
N'-[(Z)-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126170911

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 126173937) is N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is Cc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is JMFYCFIEGAAAHT-NUJZUDFISA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-16-5-2-3-8-21(16)31-22(33)15-36-20-11-9-17(10-12-20)14-29-32-24(35)23(34)30-19-7-4-6-18(13-19)25(26,27)28/h2-14H,15H2,1H3,(H,30,34)(H,31,33)(H,32,35)/b29-14-.
What are the key properties of N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 498.46 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 126173937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).