[4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate

C36H33F3N2O6 — CID 23641410

About [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate

[4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 23641410) has the molecular formula C36H33F3N2O6 and a molecular weight of 646.66 g/mol. Its IUPAC name is [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
• PubChem CID: 23641410
• Molecular Formula: C36H33F3N2O6
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.23
• IUPAC Name: [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
• SMILES: CCNC(=O)C(COC(=O)Cc1ccc(OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)(C(=O)NCC)c1ccccc1
• InChI: InChI=1S/C36H33F3N2O6/c1-3-40-33(44)35(34(45)41-4-2,26-10-6-5-7-11-26)23-46-31(42)22-24-14-20-28(21-15-24)47-32(43)30-13-9-8-12-29(30)25-16-18-27(19-17-25)36(37,38)39/h5-21H,3-4,22-23H2,1-2H3,(H,40,44)(H,41,45)
• InChIKey: NIIUYOQBXOYVNI-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The IUPAC name of [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 23641410) is [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate.

What is the SMILES notation for [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The canonical SMILES for [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate is CCNC(=O)C(COC(=O)Cc1ccc(OC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)(C(=O)NCC)c1ccccc1.

What is the InChIKey of [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The InChIKey is NIIUYOQBXOYVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N2O6/c1-3-40-33(44)35(34(45)41-4-2,26-10-6-5-7-11-26)23-46-31(42)22-24-14-20-28(21-15-24)47-32(43)30-13-9-8-12-29(30)25-16-18-27(19-17-25)36(37,38)39/h5-21H,3-4,22-23H2,1-2H3,(H,40,44)(H,41,45).

What are the key properties of [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate?

[4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 646.66 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropoxy]-2-oxoethyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 23641410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).