3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C28H23F3N4O6 — CID 3455475

About 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3455475) has the molecular formula C28H23F3N4O6 and a molecular weight of 568.51 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3455475
• Molecular Formula: C28H23F3N4O6
• Molecular Weight: 568.51 g/mol
• Exact Mass: 568.16
• IUPAC Name: 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3cccc(C(F)(F)F)c3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCc1ccccn1
• InChI: InChI=1S/C28H23F3N4O6/c29-28(30,31)18-5-3-4-17(14-18)23-21-22(25(37)34(24(21)36)13-11-19-6-1-2-12-32-19)27(33-23,26(38)39)15-16-7-9-20(10-8-16)35(40)41/h1-10,12,14,21-23,33H,11,13,15H2,(H,38,39)
• InChIKey: PUXSGEVIXMEMTR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 142.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3455475) is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cccc(C(F)(F)F)c3)NC(Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)C2C(=O)N1CCc1ccccn1.

What is the InChIKey of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is PUXSGEVIXMEMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O6/c29-28(30,31)18-5-3-4-17(14-18)23-21-22(25(37)34(24(21)36)13-11-19-6-1-2-12-32-19)27(33-23,26(38)39)15-16-7-9-20(10-8-16)35(40)41/h1-10,12,14,21-23,33H,11,13,15H2,(H,38,39).

What are the key properties of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 568.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-pyridin-2-ylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3455475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).