1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

C26H29FN2O4 — CID 110545716

IUPAC1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCC(C)CC3)C2=O)cc1OCC
InChIInChI=1S/C26H29FN2O4/c1-4-32-21-11-10-20(16-22(21)33-5-2)29-25(30)23(18-6-8-19(27)9-7-18)24(26(29)31)28-14-12-17(3)13-15-28/h6-11,16-17H,4-5,12-15H2,1-3H3
InChIKeyCIUFNAQNCWEVTJ-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.64
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110545716) has the molecular formula C26H29FN2O4 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID110545716
Molecular FormulaC26H29FN2O4
Molecular Weight452.53 g/mol
Exact Mass452.21
IUPAC Name1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCCOc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCC(C)CC3)C2=O)cc1OCC
InChIInChI=1S/C26H29FN2O4/c1-4-32-21-11-10-20(16-22(21)33-5-2)29-25(30)23(18-6-8-19(27)9-7-18)24(26(29)31)28-14-12-17(3)13-15-28/h6-11,16-17H,4-5,12-15H2,1-3H3
InChIKeyCIUFNAQNCWEVTJ-UHFFFAOYSA-N
XLogP4.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.64
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

1-(3,4-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548059
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545917
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543075
1-(3,4-diethoxyphenyl)-3-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110561726
1-(3-chloro-4-methylphenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110547875
1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-hydroxypyrrole-2,5-dione
CID 110582980
1-(3,4-diethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110561733
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110546079
3-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545726
1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544987
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110544700
1-(2-ethoxyphenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542064

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110545716) is 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is CCOc1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N3CCC(C)CC3)C2=O)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is CIUFNAQNCWEVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4/c1-4-32-21-11-10-20(16-22(21)33-5-2)29-25(30)23(18-6-8-19(27)9-7-18)24(26(29)31)28-14-12-17(3)13-15-28/h6-11,16-17H,4-5,12-15H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 452.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110545716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).