N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

C28H27F3N4O4 — CID 126159735

About N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126159735) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• PubChem CID: 126159735
• Molecular Formula: C28H27F3N4O4
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.20
• IUPAC Name: N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• SMILES: CC(C)c1ccc(CNC(=O)C(=O)N/N=C\c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C28H27F3N4O4/c1-18(2)20-12-10-19(11-13-20)15-32-26(37)27(38)35-33-16-21-6-3-4-9-24(21)39-17-25(36)34-23-8-5-7-22(14-23)28(29,30)31/h3-14,16,18H,15,17H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b33-16-
• InChIKey: LTTHMITXXZXWPO-BJUCDSOZSA-N
• XLogP: 4.61
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	4.61
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'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126159735) is N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is CC(C)c1ccc(CNC(=O)C(=O)N/N=C\c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The InChIKey is LTTHMITXXZXWPO-BJUCDSOZSA-N. The full InChI is InChI=1S/C28H27F3N4O4/c1-18(2)20-12-10-19(11-13-20)15-32-26(37)27(38)35-33-16-21-6-3-4-9-24(21)39-17-25(36)34-23-8-5-7-22(14-23)28(29,30)31/h3-14,16,18H,15,17H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b33-16-.

What are the key properties of N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 540.54 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126159735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).