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

C22H19F3N2O5 — CID 4996692

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

3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 4996692) has the molecular formula C22H19F3N2O5 and a molecular weight of 448.40 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 4996692
• Molecular Formula: C22H19F3N2O5
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.12
• IUPAC Name: 3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: Cc1ccccc1N1C(=O)C2C(c3cccc(C(F)(F)F)c3)NC(CO)(C(=O)O)C2C1=O
• InChI: InChI=1S/C22H19F3N2O5/c1-11-5-2-3-8-14(11)27-18(29)15-16(19(27)30)21(10-28,20(31)32)26-17(15)12-6-4-7-13(9-12)22(23,24)25/h2-9,15-17,26,28H,10H2,1H3,(H,31,32)
• InChIKey: VTBPYJDXLBQVMM-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.40
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 4996692) is 3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ccccc1N1C(=O)C2C(c3cccc(C(F)(F)F)c3)NC(CO)(C(=O)O)C2C1=O.

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

The InChIKey is VTBPYJDXLBQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O5/c1-11-5-2-3-8-14(11)27-18(29)15-16(19(27)30)21(10-28,20(31)32)26-17(15)12-6-4-7-13(9-12)22(23,24)25/h2-9,15-17,26,28H,10H2,1H3,(H,31,32).

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

3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 448.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-5-(2-methylphenyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 4996692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).