5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C27H27F3N2O6 — CID 5154076

About 5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5154076) has the molecular formula C27H27F3N2O6 and a molecular weight of 532.52 g/mol. Its IUPAC name is 5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• PubChem CID: 5154076
• Molecular Formula: C27H27F3N2O6
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.18
• IUPAC Name: 5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
• SMILES: O=C1C2C(c3cccc(OC(F)(F)F)c3)NC(Cc3ccc(O)cc3)(C(=O)O)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C27H27F3N2O6/c28-27(29,30)38-19-8-4-5-16(13-19)22-20-21(24(35)32(23(20)34)17-6-2-1-3-7-17)26(31-22,25(36)37)14-15-9-11-18(33)12-10-15/h4-5,8-13,17,20-22,31,33H,1-3,6-7,14H2,(H,36,37)
• InChIKey: VZEHBNOCPOCWRV-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	3.94
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-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?

The IUPAC name of 5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5154076) is 5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C1C2C(c3cccc(OC(F)(F)F)c3)NC(Cc3ccc(O)cc3)(C(=O)O)C2C(=O)N1C1CCCCC1.

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

The InChIKey is VZEHBNOCPOCWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O6/c28-27(29,30)38-19-8-4-5-16(13-19)22-20-21(24(35)32(23(20)34)17-6-2-1-3-7-17)26(31-22,25(36)37)14-15-9-11-18(33)12-10-15/h4-5,8-13,17,20-22,31,33H,1-3,6-7,14H2,(H,36,37).

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

5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 532.52 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-[3-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5154076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).