3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione

C31H32FN3O2 — CID 4603931

IUPAC3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C31H32FN3O2/c32-26-13-15-27(16-14-26)34-21-19-33(20-22-34)17-7-8-18-35-29(36)23-28(31(35)37)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-23H2
InChIKeyODZUETXEDAFLSP-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.99
Rot. Bonds8

About 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione

3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione (PubChem CID 4603931) has the molecular formula C31H32FN3O2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione
PubChem CID4603931
Molecular FormulaC31H32FN3O2
Molecular Weight497.61 g/mol
Exact Mass497.25
IUPAC Name3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C31H32FN3O2/c32-26-13-15-27(16-14-26)34-21-19-33(20-22-34)17-7-8-18-35-29(36)23-28(31(35)37)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-23H2
InChIKeyODZUETXEDAFLSP-UHFFFAOYSA-N
XLogP4.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione (CID 4603931) is 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione is O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione?
The InChIKey is ODZUETXEDAFLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O2/c32-26-13-15-27(16-14-26)34-21-19-33(20-22-34)17-7-8-18-35-29(36)23-28(31(35)37)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-6,9-16H,7-8,17-23H2.
What are the key properties of 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione?
3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione has a molecular weight of 497.61 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-1-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4603931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).