3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C21H20F3N3O3S — CID 110554074

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O3S/c22-21(23,24)14-3-1-4-15(13-14)27-19(29)17(16-5-2-12-31-16)18(20(27)30)26-8-6-25(7-9-26)10-11-28/h1-5,12-13,28H,6-11H2
InChIKeyOTNMIQMUEXWBOR-UHFFFAOYSA-N
MW451.47 g/mol
LogP2.66
Rot. Bonds5

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 110554074) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID110554074
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O3S/c22-21(23,24)14-3-1-4-15(13-14)27-19(29)17(16-5-2-12-31-16)18(20(27)30)26-8-6-25(7-9-26)10-11-28/h1-5,12-13,28H,6-11H2
InChIKeyOTNMIQMUEXWBOR-UHFFFAOYSA-N
XLogP2.66
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554102
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554069
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551944
1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552484
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
1-(3,4-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554231
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554625
3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551945
1-(3-methoxyphenyl)-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552038
1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552067

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 110554074) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCN(CCO)CC2)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is OTNMIQMUEXWBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c22-21(23,24)14-3-1-4-15(13-14)27-19(29)17(16-5-2-12-31-16)18(20(27)30)26-8-6-25(7-9-26)10-11-28/h1-5,12-13,28H,6-11H2.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 451.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110554074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).