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

C19H20FN3O2S — CID 2982519

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H20FN3O2S/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)17-12-18(24)23(19(17)25)13-16-2-1-11-26-16/h1-6,11,17H,7-10,12-13H2
InChIKeyQELGPBQEDPFPAX-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.34
Rot. Bonds4

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

3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 2982519) has the molecular formula C19H20FN3O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
PubChem CID2982519
Molecular FormulaC19H20FN3O2S
Molecular Weight373.45 g/mol
Exact Mass373.13
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1cccs1
InChIInChI=1S/C19H20FN3O2S/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)17-12-18(24)23(19(17)25)13-16-2-1-11-26-16/h1-6,11,17H,7-10,12-13H2
InChIKeyQELGPBQEDPFPAX-UHFFFAOYSA-N
XLogP2.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione (CID 2982519) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is O=C1CC(N2CCN(c3ccc(F)cc3)CC2)C(=O)N1Cc1cccs1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is QELGPBQEDPFPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)17-12-18(24)23(19(17)25)13-16-2-1-11-26-16/h1-6,11,17H,7-10,12-13H2.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione?
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 373.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2982519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).