[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate

C41H43F3N4O6 — CID 57465404

About [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate

[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (PubChem CID 57465404) has the molecular formula C41H43F3N4O6 and a molecular weight of 744.81 g/mol. Its IUPAC name is [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
• PubChem CID: 57465404
• Molecular Formula: C41H43F3N4O6
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.31
• IUPAC Name: [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
• SMILES: CCCNC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)NCCC)c1ccccc1
• InChI: InChI=1S/C41H43F3N4O6/c1-5-22-45-38(52)40(39(53)46-23-6-2,29-12-8-7-9-13-29)26-54-35(49)25-27-16-21-34(33(24-27)37(51)48(3)4)47-36(50)32-15-11-10-14-31(32)28-17-19-30(20-18-28)41(42,43)44/h7-21,24H,5-6,22-23,25-26H2,1-4H3,(H,45,52)(H,46,53)(H,47,50)
• InChIKey: DEEWGADMSNAMJZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?

The IUPAC name of [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate (CID 57465404) is [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate.

What is the SMILES notation for [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?

The canonical SMILES for [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is CCCNC(=O)C(COC(=O)Cc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1)(C(=O)NCCC)c1ccccc1.

What is the InChIKey of [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?

The InChIKey is DEEWGADMSNAMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N4O6/c1-5-22-45-38(52)40(39(53)46-23-6-2,29-12-8-7-9-13-29)26-54-35(49)25-27-16-21-34(33(24-27)37(51)48(3)4)47-36(50)32-15-11-10-14-31(32)28-17-19-30(20-18-28)41(42,43)44/h7-21,24H,5-6,22-23,25-26H2,1-4H3,(H,45,52)(H,46,53)(H,47,50).

What are the key properties of [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate?

[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate has a molecular weight of 744.81 g/mol, XLogP of 6.40, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 57465404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).