3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione

C25H28FN3O2 — CID 110578908

IUPAC3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(Cc3ccccc3F)C2=O)CC1
InChIInChI=1S/C25H28FN3O2/c1-4-27-11-13-28(14-12-27)23-22(20-10-9-17(2)15-18(20)3)24(30)29(25(23)31)16-19-7-5-6-8-21(19)26/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyLFJASBUTHFYQKO-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.36
Rot. Bonds5

About 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione

3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (PubChem CID 110578908) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
PubChem CID110578908
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(Cc3ccccc3F)C2=O)CC1
InChIInChI=1S/C25H28FN3O2/c1-4-27-11-13-28(14-12-27)23-22(20-10-9-17(2)15-18(20)3)24(30)29(25(23)31)16-19-7-5-6-8-21(19)26/h5-10,15H,4,11-14,16H2,1-3H3
InChIKeyLFJASBUTHFYQKO-UHFFFAOYSA-N
XLogP3.36
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578910
3-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]-4-morpholin-4-ylpyrrole-2,5-dione
CID 110578906
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110578138
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110578882
3-(2,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578881
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578002
1-(2,4-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580494
3-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577001
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580126
3-(2,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110578842
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578687
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione (CID 110578908) is 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(C)cc3C)C(=O)N(Cc3ccccc3F)C2=O)CC1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
The InChIKey is LFJASBUTHFYQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-4-27-11-13-28(14-12-27)23-22(20-10-9-17(2)15-18(20)3)24(30)29(25(23)31)16-19-7-5-6-8-21(19)26/h5-10,15H,4,11-14,16H2,1-3H3.
What are the key properties of 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione?
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione has a molecular weight of 421.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110578908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).