N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide

C18H14ClF3N4O3 — CID 25251109

IUPACN'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
SMILESCC(=O)Nc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H14ClF3N4O3/c1-10(27)24-12-4-2-11(3-5-12)9-23-26-17(29)16(28)25-13-6-7-15(19)14(8-13)18(20,21)22/h2-9H,1H3,(H,24,27)(H,25,28)(H,26,29)/b23-9+
InChIKeyFXIBXMFEZPMSAW-NUGSKGIGSA-N
MW426.78 g/mol
LogP3.41
Rot. Bonds4

About N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide

N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide (PubChem CID 25251109) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
PubChem CID25251109
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC NameN'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
SMILESCC(=O)Nc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H14ClF3N4O3/c1-10(27)24-12-4-2-11(3-5-12)9-23-26-17(29)16(28)25-13-6-7-15(19)14(8-13)18(20,21)22/h2-9H,1H3,(H,24,27)(H,25,28)(H,26,29)/b23-9+
InChIKeyFXIBXMFEZPMSAW-NUGSKGIGSA-N
XLogP3.41
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.78
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 3117787
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135647190
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126008645
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 3470850
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-fluorophenyl)methylideneamino]oxamide
CID 94846404
N-(3,4-dichlorophenyl)-N'-[(4-fluorophenyl)methylideneamino]oxamide
CID 2063705
N-(3,4-dichlorophenyl)-N'-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 6247065
N-(3,4-dichlorophenyl)-N'-[(E)-[4-(diethylamino)phenyl]methylideneamino]oxamide
CID 19658700
N-(2-acetamidoethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515875
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
CID 6249380
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 94837009

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide (CID 25251109) is N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide is CC(=O)Nc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is FXIBXMFEZPMSAW-NUGSKGIGSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c1-10(27)24-12-4-2-11(3-5-12)9-23-26-17(29)16(28)25-13-6-7-15(19)14(8-13)18(20,21)22/h2-9H,1H3,(H,24,27)(H,25,28)(H,26,29)/b23-9+.
What are the key properties of N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide?
N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 426.78 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 25251109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).