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

C29H28FN3O2 — CID 986003

IUPAC3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H28FN3O2/c30-24-11-13-25(14-12-24)32-18-15-31(16-19-32)17-20-33-27(34)21-26(29(33)35)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14H,15-21H2
InChIKeySLHOTSULTKLUPX-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.21
Rot. Bonds6

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

3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (PubChem CID 986003) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
PubChem CID986003
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
SMILESO=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H28FN3O2/c30-24-11-13-25(14-12-24)32-18-15-31(16-19-32)17-20-33-27(34)21-26(29(33)35)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14H,15-21H2
InChIKeySLHOTSULTKLUPX-UHFFFAOYSA-N
XLogP4.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione (CID 986003) is 3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
The InChIKey is SLHOTSULTKLUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c30-24-11-13-25(14-12-24)32-18-15-31(16-19-32)17-20-33-27(34)21-26(29(33)35)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14H,15-21H2.
What are the key properties of 3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione?
3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione has a molecular weight of 469.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylidene-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 986003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).