5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C25H25F3N2O6 — CID 3261519

About 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3261519) has the molecular formula C25H25F3N2O6 and a molecular weight of 506.48 g/mol. Its IUPAC name is 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3261519
• Molecular Formula: C25H25F3N2O6
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.17
• IUPAC Name: 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: CC(C)(C)N1C(=O)C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(CO)(C(=O)O)C2C1=O
• InChI: InChI=1S/C25H25F3N2O6/c1-23(2,3)30-20(32)17-18(21(30)33)24(12-31,22(34)35)29-19(17)13-6-4-8-15(10-13)36-16-9-5-7-14(11-16)25(26,27)28/h4-11,17-19,29,31H,12H2,1-3H3,(H,34,35)
• InChIKey: YKYSCSIDRIQLNV-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3261519) is 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3cccc(Oc4cccc(C(F)(F)F)c4)c3)NC(CO)(C(=O)O)C2C1=O.

What is the InChIKey of 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The InChIKey is YKYSCSIDRIQLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O6/c1-23(2,3)30-20(32)17-18(21(30)33)24(12-31,22(34)35)29-19(17)13-6-4-8-15(10-13)36-16-9-5-7-14(11-16)25(26,27)28/h4-11,17-19,29,31H,12H2,1-3H3,(H,34,35).

What are the key properties of 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 506.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-(hydroxymethyl)-4,6-dioxo-1-[3-[3-(trifluoromethyl)phenoxy]phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3261519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).