1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione

C21H19BrF3N3O2 — CID 2835886

IUPAC1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C21H19BrF3N3O2/c22-15-4-2-6-17(12-15)28-19(29)13-18(20(28)30)27-9-7-26(8-10-27)16-5-1-3-14(11-16)21(23,24)25/h1-6,11-12,18H,7-10,13H2
InChIKeyVGZXYMBNAGPSJG-UHFFFAOYSA-N
MW482.30 g/mol
LogP3.92
Rot. Bonds3

About 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione

1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2835886) has the molecular formula C21H19BrF3N3O2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2835886
Molecular FormulaC21H19BrF3N3O2
Molecular Weight482.30 g/mol
Exact Mass481.06
IUPAC Name1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C21H19BrF3N3O2/c22-15-4-2-6-17(12-15)28-19(29)13-18(20(28)30)27-9-7-26(8-10-27)16-5-1-3-14(11-16)21(23,24)25/h1-6,11-12,18H,7-10,13H2
InChIKeyVGZXYMBNAGPSJG-UHFFFAOYSA-N
XLogP3.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.30
LogP ≤ 53.92
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 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione (CID 2835886) is 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is O=C1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is VGZXYMBNAGPSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O2/c22-15-4-2-6-17(12-15)28-19(29)13-18(20(28)30)27-9-7-26(8-10-27)16-5-1-3-14(11-16)21(23,24)25/h1-6,11-12,18H,7-10,13H2.
What are the key properties of 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione?
1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 482.30 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2835886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).