4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

C33H30F2N2O5 — CID 58389007

About 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (PubChem CID 58389007) has the molecular formula C33H30F2N2O5 and a molecular weight of 572.61 g/mol. Its IUPAC name is 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
• PubChem CID: 58389007
• Molecular Formula: C33H30F2N2O5
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.21
• IUPAC Name: 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C33H30F2N2O5/c34-23-8-10-25(27(35)16-23)22-12-14-36(15-13-22)18-20-4-6-21(7-5-20)19-42-30-3-1-2-26-31(30)33(41)37(32(26)40)28-11-9-24(38)17-29(28)39/h1-8,10,16,22,28H,9,11-15,17-19H2
• InChIKey: BCDKJRRYSWMMFH-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The IUPAC name of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (CID 58389007) is 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The canonical SMILES for 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCC(c6ccc(F)cc6F)CC5)cc4)c3C2=O)C(=O)C1.

What is the InChIKey of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

The InChIKey is BCDKJRRYSWMMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N2O5/c34-23-8-10-25(27(35)16-23)22-12-14-36(15-13-22)18-20-4-6-21(7-5-20)19-42-30-3-1-2-26-31(30)33(41)37(32(26)40)28-11-9-24(38)17-29(28)39/h1-8,10,16,22,28H,9,11-15,17-19H2.

What are the key properties of 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?

4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione has a molecular weight of 572.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 58389007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).