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

C25H27FN2O4 — CID 110563829

IUPAC3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCCC3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C25H27FN2O4/c1-31-20-11-8-18(16-21(20)32-2)22-23(27-13-4-3-5-14-27)25(30)28(24(22)29)15-12-17-6-9-19(26)10-7-17/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyPJRGBYYWRJIGJP-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.65
Rot. Bonds7

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

3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione (PubChem CID 110563829) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
PubChem CID110563829
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCCCC3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1OC
InChIInChI=1S/C25H27FN2O4/c1-31-20-11-8-18(16-21(20)32-2)22-23(27-13-4-3-5-14-27)25(30)28(24(22)29)15-12-17-6-9-19(26)10-7-17/h6-11,16H,3-5,12-15H2,1-2H3
InChIKeyPJRGBYYWRJIGJP-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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543257
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563846
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565146
3-(3,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110548362
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552431
3-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549212
3-(4-fluorophenyl)-1-propyl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543715
1-[2-(4-methoxyphenyl)ethyl]-3-piperidin-1-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576381
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110558881
3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564799

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione (CID 110563829) is 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione is COc1ccc(C2=C(N3CCCCC3)C(=O)N(CCc3ccc(F)cc3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione?
The InChIKey is PJRGBYYWRJIGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-31-20-11-8-18(16-21(20)32-2)22-23(27-13-4-3-5-14-27)25(30)28(24(22)29)15-12-17-6-9-19(26)10-7-17/h6-11,16H,3-5,12-15H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-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 3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 110563829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).