1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide

C31H30FN3O5 — CID 45169200

About 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide

1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide (PubChem CID 45169200) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
• PubChem CID: 45169200
• Molecular Formula: C31H30FN3O5
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
• SMILES: O=C(NCCc1ccc(F)cc1)C1CCCN(c2cccc3c2C(=O)N(CC2COc4ccccc4O2)C3=O)C1
• InChI: InChI=1S/C31H30FN3O5/c32-22-12-10-20(11-13-22)14-15-33-29(36)21-5-4-16-34(17-21)25-7-3-6-24-28(25)31(38)35(30(24)37)18-23-19-39-26-8-1-2-9-27(26)40-23/h1-3,6-13,21,23H,4-5,14-19H2,(H,33,36)
• InChIKey: RBUZQUIRSKGBLO-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide (CID 45169200) is 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide is O=C(NCCc1ccc(F)cc1)C1CCCN(c2cccc3c2C(=O)N(CC2COc4ccccc4O2)C3=O)C1.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?

The InChIKey is RBUZQUIRSKGBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c32-22-12-10-20(11-13-22)14-15-33-29(36)21-5-4-16-34(17-21)25-7-3-6-24-28(25)31(38)35(30(24)37)18-23-19-39-26-8-1-2-9-27(26)40-23/h1-3,6-13,21,23H,4-5,14-19H2,(H,33,36).

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide?

1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindol-4-yl]-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 45169200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).