[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate

C41H38F3N3O6 — CID 91400619

About [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate

[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate (PubChem CID 91400619) has the molecular formula C41H38F3N3O6 and a molecular weight of 725.76 g/mol. Its IUPAC name is [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate
• PubChem CID: 91400619
• Molecular Formula: C41H38F3N3O6
• Molecular Weight: 725.76 g/mol
• Exact Mass: 725.27
• IUPAC Name: [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate
• SMILES: CCNC(=O)C(COC(=O)Cc1ccc(-c2[nH]cc(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2OC)cc1)(C(=O)NCC)c1ccccc1
• InChI: InChI=1S/C41H38F3N3O6/c1-4-45-38(50)40(39(51)46-5-2,29-11-7-6-8-12-29)25-53-34(48)23-26-15-17-28(18-16-26)35-37(52-3)33(24-47-35)36(49)32-14-10-9-13-31(32)27-19-21-30(22-20-27)41(42,43)44/h6-22,24,47H,4-5,23,25H2,1-3H3,(H,45,50)(H,46,51)
• InChIKey: QRLALTKRDXSYOG-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 126.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.76
LogP ≤ 5	6.90
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-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate?

The IUPAC name of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate (CID 91400619) is [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate.

What is the SMILES notation for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate?

The canonical SMILES for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate is CCNC(=O)C(COC(=O)Cc1ccc(-c2[nH]cc(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c2OC)cc1)(C(=O)NCC)c1ccccc1.

What is the InChIKey of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate?

The InChIKey is QRLALTKRDXSYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F3N3O6/c1-4-45-38(50)40(39(51)46-5-2,29-11-7-6-8-12-29)25-53-34(48)23-26-15-17-28(18-16-26)35-37(52-3)33(24-47-35)36(49)32-14-10-9-13-31(32)27-19-21-30(22-20-27)41(42,43)44/h6-22,24,47H,4-5,23,25H2,1-3H3,(H,45,50)(H,46,51).

What are the key properties of [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate?

[3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate has a molecular weight of 725.76 g/mol, XLogP of 6.90, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(ethylamino)-2-(ethylcarbamoyl)-3-oxo-2-phenylpropyl] 2-[4-[3-methoxy-4-[2-[4-(trifluoromethyl)phenyl]benzoyl]-1H-pyrrol-2-yl]phenyl]acetate is sourced from PubChem (CID 91400619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).