4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C24H29F3N2O4Si — CID 70917366

About 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 70917366) has the molecular formula C24H29F3N2O4Si and a molecular weight of 494.59 g/mol. Its IUPAC name is 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 70917366
• Molecular Formula: C24H29F3N2O4Si
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.18
• IUPAC Name: 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC12C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C24H29F3N2O4Si/c1-21(2,3)34(6,7)32-16-11-22(4)17-18(23(16,5)33-22)20(31)29(19(17)30)14-9-8-13(12-28)15(10-14)24(25,26)27/h8-10,16-18H,11H2,1-7H3/t16-,17-,18+,22?,23?/m0/s1
• InChIKey: QPCNYJHTTNFEAE-XWARPOEQSA-N
• XLogP: 5.02
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 70917366) is 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12.

What is the InChIKey of 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is QPCNYJHTTNFEAE-XWARPOEQSA-N. The full InChI is InChI=1S/C24H29F3N2O4Si/c1-21(2,3)34(6,7)32-16-11-22(4)17-18(23(16,5)33-22)20(31)29(19(17)30)14-9-8-13(12-28)15(10-14)24(25,26)27/h8-10,16-18H,11H2,1-7H3/t16-,17-,18+,22?,23?/m0/s1.

What are the key properties of 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 494.59 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,5S,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70917366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).