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

C19H17F3N2O4 — CID 69222377

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

4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 69222377) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4-[(3aS,4S,7aR)-5-methoxy-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,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 69222377
• Molecular Formula: C19H17F3N2O4
• Molecular Weight: 394.35 g/mol
• Exact Mass: 394.11
• IUPAC Name: 4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COC1CC2(C)O[C@@]1(C)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C19H17F3N2O4/c1-17-7-12(27-3)18(2,28-17)14-13(17)15(25)24(16(14)26)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14H,7H2,1-3H3/t12?,13-,14+,17?,18+/m0/s1
• InChIKey: MVTQJRINNUPWAZ-HTINSOHASA-N
• XLogP: 2.65
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.35
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
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 4-[(3aS,4S,7aR)-5-methoxy-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,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 69222377) is 4-[(3aS,4S,7aR)-5-methoxy-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,4S,7aR)-5-methoxy-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,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is COC1CC2(C)O[C@@]1(C)[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,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is MVTQJRINNUPWAZ-HTINSOHASA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-17-7-12(27-3)18(2,28-17)14-13(17)15(25)24(16(14)26)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12-14H,7H2,1-3H3/t12?,13-,14+,17?,18+/m0/s1.

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

4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 394.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69222377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).