1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

C26H30FN3O4 — CID 55465431

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (PubChem CID 55465431) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
• PubChem CID: 55465431
• Molecular Formula: C26H30FN3O4
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)CN3CCCC3c3ccc4c(c3)OCCO4)CC2)c(F)c1
• InChI: InChI=1S/C26H30FN3O4/c1-18(31)19-4-6-23(21(27)15-19)28-9-11-29(12-10-28)26(32)17-30-8-2-3-22(30)20-5-7-24-25(16-20)34-14-13-33-24/h4-7,15-16,22H,2-3,8-14,17H2,1H3
• InChIKey: AQYZPHBLPXUILW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone (CID 55465431) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)CN3CCCC3c3ccc4c(c3)OCCO4)CC2)c(F)c1.

What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?

The InChIKey is AQYZPHBLPXUILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-18(31)19-4-6-23(21(27)15-19)28-9-11-29(12-10-28)26(32)17-30-8-2-3-22(30)20-5-7-24-25(16-20)34-14-13-33-24/h4-7,15-16,22H,2-3,8-14,17H2,1H3.

What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone?

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 467.54 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55465431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).