5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

C26H22BrFN4O4 — CID 11444262

IUPAC5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIInChI=1S/C26H22BrFN4O4/c27-18-3-11-22(12-4-18)36-21-9-1-17(2-10-21)26(23(33)29-25(35)30-24(26)34)32-15-13-31(14-16-32)20-7-5-19(28)6-8-20/h1-12H,13-16H2,(H2,29,30,33,34,35)
InChIKeyFFOFJMKSEMVOQQ-UHFFFAOYSA-N
MW553.39 g/mol
LogP3.76
Rot. Bonds5

About 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione

5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 11444262) has the molecular formula C26H22BrFN4O4 and a molecular weight of 553.39 g/mol. Its IUPAC name is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
PubChem CID11444262
Molecular FormulaC26H22BrFN4O4
Molecular Weight553.39 g/mol
Exact Mass552.08
IUPAC Name5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIInChI=1S/C26H22BrFN4O4/c27-18-3-11-22(12-4-18)36-21-9-1-17(2-10-21)26(23(33)29-25(35)30-24(26)34)32-15-13-31(14-16-32)20-7-5-19(28)6-8-20/h1-12H,13-16H2,(H2,29,30,33,34,35)
InChIKeyFFOFJMKSEMVOQQ-UHFFFAOYSA-N
XLogP3.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione (CID 11444262) is 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(c2ccc(Oc3ccc(Br)cc3)cc2)(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1.
What is the InChIKey of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
The InChIKey is FFOFJMKSEMVOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O4/c27-18-3-11-22(12-4-18)36-21-9-1-17(2-10-21)26(23(33)29-25(35)30-24(26)34)32-15-13-31(14-16-32)20-7-5-19(28)6-8-20/h1-12H,13-16H2,(H2,29,30,33,34,35).
What are the key properties of 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione?
5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 553.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-bromophenoxy)phenyl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11444262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).