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

C27H23F3N2O5 — CID 3738786

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

5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3738786) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 3738786
• Molecular Formula: C27H23F3N2O5
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.16
• IUPAC Name: 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-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(Cc3ccc4ccccc4c3)(C(=O)O)C2C(=O)N1CCO
• InChI: InChI=1S/C27H23F3N2O5/c28-27(29,30)19-7-3-6-18(13-19)22-20-21(24(35)32(10-11-33)23(20)34)26(31-22,25(36)37)14-15-8-9-16-4-1-2-5-17(16)12-15/h1-9,12-13,20-22,31,33H,10-11,14H2,(H,36,37)
• InChIKey: JSENBTPUZJPZAL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.16
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 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3738786) is 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-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 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The canonical SMILES for 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-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(Cc3ccc4ccccc4c3)(C(=O)O)C2C(=O)N1CCO.

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

The InChIKey is JSENBTPUZJPZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c28-27(29,30)19-7-3-6-18(13-19)22-20-21(24(35)32(10-11-33)23(20)34)26(31-22,25(36)37)14-15-8-9-16-4-1-2-5-17(16)12-15/h1-9,12-13,20-22,31,33H,10-11,14H2,(H,36,37).

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

5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 512.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxyethyl)-3-(naphthalen-2-ylmethyl)-4,6-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3738786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).