2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone

C28H30FN3O4 — CID 26383568

About 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 26383568) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 26383568
• Molecular Formula: C28H30FN3O4
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.22
• IUPAC Name: 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(CC(=O)c3cc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c(F)c1
• InChI: InChI=1S/C28H30FN3O4/c1-18-14-23(19(2)32(18)22-5-7-27-28(16-22)36-13-12-35-27)26(34)17-30-8-10-31(11-9-30)25-6-4-21(20(3)33)15-24(25)29/h4-7,14-16H,8-13,17H2,1-3H3
• InChIKey: UQTOTDXXOIESQK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 64.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 26383568) is 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1ccc(N2CCN(CC(=O)c3cc(C)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c(F)c1.

What is the InChIKey of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is UQTOTDXXOIESQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-18-14-23(19(2)32(18)22-5-7-27-28(16-22)36-13-12-35-27)26(34)17-30-8-10-31(11-9-30)25-6-4-21(20(3)33)15-24(25)29/h4-7,14-16H,8-13,17H2,1-3H3.

What are the key properties of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 491.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 26383568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).