5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione

C₂₄H₃₀F₂N₄O₄ — CID 159218788

About 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione

5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione (PubChem CID 159218788) has the molecular formula C₂₄H₃₀F₂N₄O₄ and a molecular weight of 476.52 g/mol. Its IUPAC name is 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
• PubChem CID: 159218788
• Molecular Formula: C₂₄H₃₀F₂N₄O₄
• Molecular Weight: 476.52 g/mol
• Exact Mass: 476.22
• IUPAC Name: 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione
• SMILES: CC(=O)N1CC(C2(CC(C)C(=O)N3CCN(c4ccc(F)c(F)c4)[C@@H](C)C3)NC(=O)CC2=O)C1
• InChI: InChI=1S/C24H30F2N4O4/c1-14(10-24(21(32)9-22(33)27-24)17-12-29(13-17)16(3)31)23(34)28-6-7-30(15(2)11-28)18-4-5-19(25)20(26)8-18/h4-5,8,14-15,17H,6-7,9-13H2,1-3H3,(H,27,33)/t14?,15-,24?/m0/s1
• InChIKey: KRKNRELLZZDHMX-RMJFEQTRSA-N
• XLogP: 1.33
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.52
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?

The IUPAC name of 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione (CID 159218788) is 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione.

What is the SMILES notation for 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?

The canonical SMILES for 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione is CC(=O)N1CC(C2(CC(C)C(=O)N3CCN(c4ccc(F)c(F)c4)[C@@H](C)C3)NC(=O)CC2=O)C1.

What is the InChIKey of 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?

The InChIKey is KRKNRELLZZDHMX-RMJFEQTRSA-N. The full InChI is InChI=1S/C24H30F2N4O4/c1-14(10-24(21(32)9-22(33)27-24)17-12-29(13-17)16(3)31)23(34)28-6-7-30(15(2)11-28)18-4-5-19(25)20(26)8-18/h4-5,8,14-15,17H,6-7,9-13H2,1-3H3,(H,27,33)/t14?,15-,24?/m0/s1.

What are the key properties of 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione?

5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione has a molecular weight of 476.52 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-acetylazetidin-3-yl)-5-[3-[(3S)-4-(3,4-difluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 159218788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159218788 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.