2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide

C31H33FN4O4 — CID 10506729

About 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide

2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide (PubChem CID 10506729) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
• PubChem CID: 10506729
• Molecular Formula: C31H33FN4O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.25
• IUPAC Name: 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide
• SMILES: CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
• InChI: InChI=1S/C31H33FN4O4/c1-21(2)40-28-10-4-3-9-27(28)35-17-15-34(16-18-35)14-6-13-33-29(37)22-11-12-25-26(19-22)31(39)36(30(25)38)24-8-5-7-23(32)20-24/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,33,37)
• InChIKey: WALJAWMIJWFJHE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
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 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?

The IUPAC name of 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide (CID 10506729) is 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide.

What is the SMILES notation for 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?

The canonical SMILES for 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide is CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1.

What is the InChIKey of 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?

The InChIKey is WALJAWMIJWFJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-21(2)40-28-10-4-3-9-27(28)35-17-15-34(16-18-35)14-6-13-33-29(37)22-11-12-25-26(19-22)31(39)36(30(25)38)24-8-5-7-23(32)20-24/h3-5,7-12,19-21H,6,13-18H2,1-2H3,(H,33,37).

What are the key properties of 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide?

2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide has a molecular weight of 544.63 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-1,3-dioxo-N-[3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]isoindole-5-carboxamide is sourced from PubChem (CID 10506729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).