1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione

C25H27FN2O4 — CID 110543257

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3ccc(F)cc3)=C(N3CCCCC3)C2=O)cc1OC
InChIInChI=1S/C25H27FN2O4/c1-31-20-11-6-17(16-21(20)32-2)12-15-28-24(29)22(18-7-9-19(26)10-8-18)23(25(28)30)27-13-4-3-5-14-27/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyCZABOTHSZDTXHM-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.65
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione (PubChem CID 110543257) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
PubChem CID110543257
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCOc1ccc(CCN2C(=O)C(c3ccc(F)cc3)=C(N3CCCCC3)C2=O)cc1OC
InChIInChI=1S/C25H27FN2O4/c1-31-20-11-6-17(16-21(20)32-2)12-15-28-24(29)22(18-7-9-19(26)10-8-18)23(25(28)30)27-13-4-3-5-14-27/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyCZABOTHSZDTXHM-UHFFFAOYSA-N
XLogP3.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.65
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-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110563829
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-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558881
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552431
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558876
3-(4-fluorophenyl)-1-propyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543715
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110543263
1-decyl-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110544258
1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576381
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563846
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione (CID 110543257) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione is COc1ccc(CCN2C(=O)C(c3ccc(F)cc3)=C(N3CCCCC3)C2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
The InChIKey is CZABOTHSZDTXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-31-20-11-6-17(16-21(20)32-2)12-15-28-24(29)22(18-7-9-19(26)10-8-18)23(25(28)30)27-13-4-3-5-14-27/h6-11,16H,3-5,12-15H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione has a molecular weight of 438.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110543257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).