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

C26H30FN3O2 — CID 110548362

IUPAC3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)c(C)c3)C(=O)N(CCc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C26H30FN3O2/c1-4-28-13-15-29(16-14-28)24-23(21-8-5-18(2)19(3)17-21)25(31)30(26(24)32)12-11-20-6-9-22(27)10-7-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeyGAGWNSNVZTXUQU-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.40
Rot. Bonds6

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

3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione (PubChem CID 110548362) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
PubChem CID110548362
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc(C)c(C)c3)C(=O)N(CCc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C26H30FN3O2/c1-4-28-13-15-29(16-14-28)24-23(21-8-5-18(2)19(3)17-21)25(31)30(26(24)32)12-11-20-6-9-22(27)10-7-20/h5-10,17H,4,11-16H2,1-3H3
InChIKeyGAGWNSNVZTXUQU-UHFFFAOYSA-N
XLogP3.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.40
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-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-pentylpyrrole-2,5-dione
CID 110548777
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563846
3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110563829
1-[2-(4-chlorophenyl)ethyl]-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110543154
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578002
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558881
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549682
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543257

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione (CID 110548362) is 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc(C)c(C)c3)C(=O)N(CCc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione?
The InChIKey is GAGWNSNVZTXUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-4-28-13-15-29(16-14-28)24-23(21-8-5-18(2)19(3)17-21)25(31)30(26(24)32)12-11-20-6-9-22(27)10-7-20/h5-10,17H,4,11-16H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione has a molecular weight of 435.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 110548362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).