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

C21H21FN2O2S — CID 110552332

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCCCC2)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2S/c22-16-8-6-15(7-9-16)10-13-24-20(25)18(17-5-4-14-27-17)19(21(24)26)23-11-2-1-3-12-23/h4-9,14H,1-3,10-13H2
InChIKeyVXJGKPBDDYVGKL-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.70
Rot. Bonds5

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

1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110552332) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110552332
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCCCC2)C(=O)N1CCc1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2S/c22-16-8-6-15(7-9-16)10-13-24-20(25)18(17-5-4-14-27-17)19(21(24)26)23-11-2-1-3-12-23/h4-9,14H,1-3,10-13H2
InChIKeyVXJGKPBDDYVGKL-UHFFFAOYSA-N
XLogP3.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.70
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

1-[2-(4-chlorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552304
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552431
1-octyl-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553714
3-(4-methylpiperidin-1-yl)-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552363
1-[2-(4-fluorophenyl)ethyl]-3-(4-methoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110555785
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552408
3-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-phenylethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552375
3-[3-(hydroxymethyl)piperidin-1-yl]-1-[2-(4-methoxyphenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552418
1-methyl-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552990
3-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-piperidin-1-ylpyrrole-2,5-dione
CID 110563829
3-(3-fluoroanilino)-1-[2-(4-fluorophenyl)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590471
1-[2-(3,5-dimethylphenoxy)ethyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione (CID 110552332) is 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCCCC2)C(=O)N1CCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is VXJGKPBDDYVGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c22-16-8-6-15(7-9-16)10-13-24-20(25)18(17-5-4-14-27-17)19(21(24)26)23-11-2-1-3-12-23/h4-9,14H,1-3,10-13H2.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione?
1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 384.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110552332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).