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

C24H17ClF4N4O4 — CID 126008645

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126008645) has the molecular formula C24H17ClF4N4O4 and a molecular weight of 536.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126008645
• Molecular Formula: C24H17ClF4N4O4
• Molecular Weight: 536.87 g/mol
• Exact Mass: 536.09
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: O=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)Nc1ccc(F)cc1
• InChI: InChI=1S/C24H17ClF4N4O4/c25-20-10-7-17(11-19(20)24(27,28)29)32-22(35)23(36)33-30-12-14-1-8-18(9-2-14)37-13-21(34)31-16-5-3-15(26)4-6-16/h1-12H,13H2,(H,31,34)(H,32,35)(H,33,36)/b30-12-
• InChIKey: SCIPDRNDBLAPMJ-FTCYSYDXSA-N
• XLogP: 4.60
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.87
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126008645) is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is O=C(COc1ccc(/C=N\NC(=O)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)Nc1ccc(F)cc1.

What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is SCIPDRNDBLAPMJ-FTCYSYDXSA-N. The full InChI is InChI=1S/C24H17ClF4N4O4/c25-20-10-7-17(11-19(20)24(27,28)29)32-22(35)23(36)33-30-12-14-1-8-18(9-2-14)37-13-21(34)31-16-5-3-15(26)4-6-16/h1-12H,13H2,(H,31,34)(H,32,35)(H,33,36)/b30-12-.

What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 536.87 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126008645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).