3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione

C27H26BrN3O2 — CID 2852892

IUPAC3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C27H26BrN3O2/c28-22-11-13-23(14-12-22)31-25(32)19-24(27(31)33)29-15-17-30(18-16-29)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,24,26H,15-19H2
InChIKeyURZKEBUKLPOXSO-UHFFFAOYSA-N
MW504.43 g/mol
LogP4.49
Rot. Bonds5

About 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione

3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione (PubChem CID 2852892) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
PubChem CID2852892
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C27H26BrN3O2/c28-22-11-13-23(14-12-22)31-25(32)19-24(27(31)33)29-15-17-30(18-16-29)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,24,26H,15-19H2
InChIKeyURZKEBUKLPOXSO-UHFFFAOYSA-N
XLogP4.49
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione (CID 2852892) is 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione?
The InChIKey is URZKEBUKLPOXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c28-22-11-13-23(14-12-22)31-25(32)19-24(27(31)33)29-15-17-30(18-16-29)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,24,26H,15-19H2.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione?
3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione has a molecular weight of 504.43 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2852892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).