(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid

C19H15F3N2O5 — CID 70917585

About (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid

(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid (PubChem CID 70917585) has the molecular formula C19H15F3N2O5 and a molecular weight of 408.33 g/mol. Its IUPAC name is (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
• PubChem CID: 70917585
• Molecular Formula: C19H15F3N2O5
• Molecular Weight: 408.33 g/mol
• Exact Mass: 408.09
• IUPAC Name: (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
• SMILES: CC12C[C@@H](C(=O)O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12
• InChI: InChI=1S/C19H15F3N2O5/c1-17-6-11(16(27)28)18(2,29-17)13-12(17)14(25)24(15(13)26)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11-13H,6H2,1-2H3,(H,27,28)/t11-,12?,13-,17?,18?/m0/s1
• InChIKey: MSBDBQGSTBQQFW-XJEARAEFSA-N
• XLogP: 2.33
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.33
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
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 (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid?

The IUPAC name of (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid (CID 70917585) is (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid.

What is the SMILES notation for (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid?

The canonical SMILES for (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid is CC12C[C@@H](C(=O)O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C12.

What is the InChIKey of (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid?

The InChIKey is MSBDBQGSTBQQFW-XJEARAEFSA-N. The full InChI is InChI=1S/C19H15F3N2O5/c1-17-6-11(16(27)28)18(2,29-17)13-12(17)14(25)24(15(13)26)9-4-3-8(7-23)10(5-9)19(20,21)22/h3-5,11-13H,6H2,1-2H3,(H,27,28)/t11-,12?,13-,17?,18?/m0/s1.

What are the key properties of (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid?

(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid has a molecular weight of 408.33 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid is sourced from PubChem (CID 70917585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).