(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione

C25H28FN4O3+ — CID 6978644

About (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione

(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 6978644) has the molecular formula C25H28FN4O3+ and a molecular weight of 451.52 g/mol. Its IUPAC name is (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 6978644
• Molecular Formula: C25H28FN4O3+
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.21
• IUPAC Name: (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
• SMILES: O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C25H27FN4O3/c26-19-5-9-20(10-6-19)27-12-14-28(15-13-27)22-16-24(32)30(25(22)33)17-18-3-7-21(8-4-18)29-11-1-2-23(29)31/h3-10,22H,1-2,11-17H2/p+1/t22-/m1/s1
• InChIKey: DEXPSLKLBGYAIY-JOCHJYFZSA-O
• XLogP: 0.99
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione (CID 6978644) is (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1.

What is the InChIKey of (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

The InChIKey is DEXPSLKLBGYAIY-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H27FN4O3/c26-19-5-9-20(10-6-19)27-12-14-28(15-13-27)22-16-24(32)30(25(22)33)17-18-3-7-21(8-4-18)29-11-1-2-23(29)31/h3-10,22H,1-2,11-17H2/p+1/t22-/m1/s1.

What are the key properties of (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione?

(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 451.52 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 6978644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).