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

C20H17F3N2O3S — CID 110551944

IUPAC3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCCCC2)C(=O)N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O3S/c21-20(22,23)28-14-7-4-6-13(12-14)25-18(26)16(15-8-5-11-29-15)17(19(25)27)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10H2
InChIKeyIYCAZTVKIAAJRQ-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.42
Rot. Bonds4

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

3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110551944) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
PubChem CID110551944
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
SMILESO=C1C(c2cccs2)=C(N2CCCCC2)C(=O)N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H17F3N2O3S/c21-20(22,23)28-14-7-4-6-13(12-14)25-18(26)16(15-8-5-11-29-15)17(19(25)27)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10H2
InChIKeyIYCAZTVKIAAJRQ-UHFFFAOYSA-N
XLogP4.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.42
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-(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
1-(3-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554697
1-[4-(dimethylamino)phenyl]-3-piperidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552273
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554074
1-[4-(dimethylamino)phenyl]-3-pyrrolidin-1-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552277
1-(3-methylphenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554691
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554069
3-(3-methylpiperidin-1-yl)-1-(3-propoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110551917
1-(3,4-difluorophenyl)-3-(4-methylpiperazin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555395
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552072

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione (CID 110551944) is 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is O=C1C(c2cccs2)=C(N2CCCCC2)C(=O)N1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is IYCAZTVKIAAJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c21-20(22,23)28-14-7-4-6-13(12-14)25-18(26)16(15-8-5-11-29-15)17(19(25)27)24-9-2-1-3-10-24/h4-8,11-12H,1-3,9-10H2.
What are the key properties of 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione?
3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 422.43 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-4-thiophen-2-yl-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110551944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).