3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

C21H19F3N2O3S — CID 110551945

IUPAC3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3cccs3)C(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C21H19F3N2O3S/c1-13-7-9-25(10-8-13)18-17(16-6-3-11-30-16)19(27)26(20(18)28)14-4-2-5-15(12-14)29-21(22,23)24/h2-6,11-13H,7-10H2,1H3
InChIKeyUSXQJYPRCKGQNN-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.66
Rot. Bonds4

About 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione

3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551945) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551945
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3cccs3)C(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C21H19F3N2O3S/c1-13-7-9-25(10-8-13)18-17(16-6-3-11-30-16)19(27)26(20(18)28)14-4-2-5-15(12-14)29-21(22,23)24/h2-6,11-13H,7-10H2,1H3
InChIKeyUSXQJYPRCKGQNN-UHFFFAOYSA-N
XLogP4.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.66
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-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110551944
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554500
1-(3-methoxyphenyl)-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552038
1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554569
3-(4-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555250
1-(3-ethoxyphenyl)-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552067
1-(2,5-difluorophenyl)-3-(4-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555481
3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551917
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
3-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554688
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
3-(2,6-dimethylmorpholin-4-yl)-1-(3-fluorophenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553853

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110551945) is 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is CC1CCN(C2=C(c3cccs3)C(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is USXQJYPRCKGQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-13-7-9-25(10-8-13)18-17(16-6-3-11-30-16)19(27)26(20(18)28)14-4-2-5-15(12-14)29-21(22,23)24/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 436.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).