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

C24H19ClF3N3O4 — CID 58745908

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

4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58745908) has the molecular formula C24H19ClF3N3O4 and a molecular weight of 505.88 g/mol. Its IUPAC name is 4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 58745908
• Molecular Formula: C24H19ClF3N3O4
• Molecular Weight: 505.88 g/mol
• Exact Mass: 505.10
• IUPAC Name: 4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@]12O[C@](C)(C[C@H]1COc1cccc(Cl)n1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
• InChI: InChI=1S/C24H19ClF3N3O4/c1-22-9-13(11-34-17-5-3-4-16(25)30-17)23(2,35-22)19-18(22)20(32)31(21(19)33)14-7-6-12(10-29)15(8-14)24(26,27)28/h3-8,13,18-19H,9,11H2,1-2H3/t13-,18+,19-,22+,23-/m0/s1
• InChIKey: QMKPDLCJCNELHZ-KFYMUARQSA-N
• XLogP: 4.38
• TPSA: 92.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.88
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58745908) is 4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-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-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12O[C@](C)(C[C@H]1COc1cccc(Cl)n1)[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,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is QMKPDLCJCNELHZ-KFYMUARQSA-N. The full InChI is InChI=1S/C24H19ClF3N3O4/c1-22-9-13(11-34-17-5-3-4-16(25)30-17)23(2,35-22)19-18(22)20(32)31(21(19)33)14-7-6-12(10-29)15(8-14)24(26,27)28/h3-8,13,18-19H,9,11H2,1-2H3/t13-,18+,19-,22+,23-/m0/s1.

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

4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 505.88 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,4S,5S,7R,7aS)-5-[(6-chloro-2-pyridinyl)oxymethyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58745908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).