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

C29H24F3N3O6S — CID 3455479

About 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenylsulfanylethyl)-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-phenylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3455479) has the molecular formula C29H24F3N3O6S and a molecular weight of 599.59 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenylsulfanylethyl)-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-phenylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3455479
• Molecular Formula: C29H24F3N3O6S
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.13
• IUPAC Name: 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenylsulfanylethyl)-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)N1CCSc1ccccc1
• InChI: InChI=1S/C29H24F3N3O6S/c30-29(31,32)19-6-4-5-18(15-19)24-22-23(26(37)34(25(22)36)13-14-42-21-7-2-1-3-8-21)28(33-24,27(38)39)16-17-9-11-20(12-10-17)35(40)41/h1-12,15,22-24,33H,13-14,16H2,(H,38,39)
• InChIKey: CRWHDRCMYBYQJJ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	4.72
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-phenylsulfanylethyl)-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-phenylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3455479) is 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenylsulfanylethyl)-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-phenylsulfanylethyl)-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-phenylsulfanylethyl)-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)N1CCSc1ccccc1.

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

The InChIKey is CRWHDRCMYBYQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O6S/c30-29(31,32)19-6-4-5-18(15-19)24-22-23(26(37)34(25(22)36)13-14-42-21-7-2-1-3-8-21)28(33-24,27(38)39)16-17-9-11-20(12-10-17)35(40)41/h1-12,15,22-24,33H,13-14,16H2,(H,38,39).

What are the key properties of 3-[(4-nitrophenyl)methyl]-4,6-dioxo-5-(2-phenylsulfanylethyl)-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-phenylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 599.59 g/mol, XLogP of 4.72, 9 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-phenylsulfanylethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3455479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).