3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

C21H26FN3O3 — CID 110543423

IUPAC3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(CC3CCCO3)C2=O)CC1
InChIInChI=1S/C21H26FN3O3/c1-2-23-9-11-24(12-10-23)19-18(15-5-7-16(22)8-6-15)20(26)25(21(19)27)14-17-4-3-13-28-17/h5-8,17H,2-4,9-14H2,1H3
InChIKeyDJXAJSVMWWONJP-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.72
Rot. Bonds5

About 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110543423) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110543423
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(CC3CCCO3)C2=O)CC1
InChIInChI=1S/C21H26FN3O3/c1-2-23-9-11-24(12-10-23)19-18(15-5-7-16(22)8-6-15)20(26)25(21(19)27)14-17-4-3-13-28-17/h5-8,17H,2-4,9-14H2,1H3
InChIKeyDJXAJSVMWWONJP-UHFFFAOYSA-N
XLogP1.72
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110543427
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546322
3-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576438
N-[4-[4-(4-methylpiperidin-1-yl)-2,5-dioxo-1-(oxolan-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562376
3-[4-(2-methylpropoxy)phenyl]-4-morpholin-4-yl-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110551013
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110548362
1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545705
1-ethyl-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556315
3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544425
N-[4-[4-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-1-(oxolan-2-ylmethyl)pyrrol-3-yl]phenyl]acetamide
CID 110562378

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (CID 110543423) is 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(F)cc3)C(=O)N(CC3CCCO3)C2=O)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is DJXAJSVMWWONJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-2-23-9-11-24(12-10-23)19-18(15-5-7-16(22)8-6-15)20(26)25(21(19)27)14-17-4-3-13-28-17/h5-8,17H,2-4,9-14H2,1H3.
What are the key properties of 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 387.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110543423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).