5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C24H22F3N3O7 — CID 3871654

About 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3871654) has the molecular formula C24H22F3N3O7 and a molecular weight of 521.45 g/mol. Its IUPAC name is 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3871654
• Molecular Formula: C24H22F3N3O7
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.14
• IUPAC Name: 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C(O)CC1(C(=O)O)NC(c2cccc(OC(F)(F)F)c2)C2C(=O)N(CCNc3ccccc3)C(=O)C21
• InChI: InChI=1S/C24H22F3N3O7/c25-24(26,27)37-15-8-4-5-13(11-15)19-17-18(23(29-19,22(35)36)12-16(31)32)21(34)30(20(17)33)10-9-28-14-6-2-1-3-7-14/h1-8,11,17-19,28-29H,9-10,12H2,(H,31,32)(H,35,36)
• InChIKey: SWSQPWXFSGQNJE-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3871654) is 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)CC1(C(=O)O)NC(c2cccc(OC(F)(F)F)c2)C2C(=O)N(CCNc3ccccc3)C(=O)C21.

What is the InChIKey of 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is SWSQPWXFSGQNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O7/c25-24(26,27)37-15-8-4-5-13(11-15)19-17-18(23(29-19,22(35)36)12-16(31)32)21(34)30(20(17)33)10-9-28-14-6-2-1-3-7-14/h1-8,11,17-19,28-29H,9-10,12H2,(H,31,32)(H,35,36).

What are the key properties of 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 521.45 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-anilinoethyl)-3-(carboxymethyl)-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3871654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).