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

C28H24F3N3O4 — CID 68906133

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

4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 68906133) has the molecular formula C28H24F3N3O4 and a molecular weight of 523.51 g/mol. Its IUPAC name is 4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 68906133
• Molecular Formula: C28H24F3N3O4
• Molecular Weight: 523.51 g/mol
• Exact Mass: 523.17
• IUPAC Name: 4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: N#CCC[C@@]12CC[C@@](CCOCc3ccccc3)(O1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C28H24F3N3O4/c29-28(30,31)21-15-20(8-7-19(21)16-33)34-24(35)22-23(25(34)36)27(11-10-26(22,38-27)9-4-13-32)12-14-37-17-18-5-2-1-3-6-18/h1-3,5-8,15,22-23H,4,9-12,14,17H2/t22-,23+,26-,27-/m0/s1
• InChIKey: XPLRNNQGUBNWFZ-HSWFVFMJSA-N
• XLogP: 4.89
• TPSA: 103.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 68906133) is 4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is N#CCC[C@@]12CC[C@@](CCOCc3ccccc3)(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-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is XPLRNNQGUBNWFZ-HSWFVFMJSA-N. The full InChI is InChI=1S/C28H24F3N3O4/c29-28(30,31)21-15-20(8-7-19(21)16-33)34-24(35)22-23(25(34)36)27(11-10-26(22,38-27)9-4-13-32)12-14-37-17-18-5-2-1-3-6-18/h1-3,5-8,15,22-23H,4,9-12,14,17H2/t22-,23+,26-,27-/m0/s1.

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

4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 523.51 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,4S,7S,7aS)-4-(2-cyanoethyl)-1,3-dioxo-7-(2-phenylmethoxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68906133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).