1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

C20H18ClFN2O2S — CID 110554500

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3cccs3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C20H18ClFN2O2S/c1-12-6-8-23(9-7-12)18-17(16-3-2-10-27-16)19(25)24(20(18)26)13-4-5-15(22)14(21)11-13/h2-5,10-12H,6-9H2,1H3
InChIKeyYZEJCALXHPYOBG-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.56
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (PubChem CID 110554500) has the molecular formula C20H18ClFN2O2S and a molecular weight of 404.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
PubChem CID110554500
Molecular FormulaC20H18ClFN2O2S
Molecular Weight404.89 g/mol
Exact Mass404.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3cccs3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C20H18ClFN2O2S/c1-12-6-8-23(9-7-12)18-17(16-3-2-10-27-16)19(25)24(20(18)26)13-4-5-15(22)14(21)11-13/h2-5,10-12H,6-9H2,1H3
InChIKeyYZEJCALXHPYOBG-UHFFFAOYSA-N
XLogP4.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione (CID 110554500) is 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is CC1CCN(C2=C(c3cccs3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
The InChIKey is YZEJCALXHPYOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2S/c1-12-6-8-23(9-7-12)18-17(16-3-2-10-27-16)19(25)24(20(18)26)13-4-5-15(22)14(21)11-13/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione has a molecular weight of 404.89 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110554500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).