5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H23F3N4O4S — CID 76782233

IUPAC5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cc(C(F)(F)F)ccc2N2CCC(NCCCN3C(=O)c4ccccc4C3=O)C2)S1
InChIInChI=1S/C26H23F3N4O4S/c27-26(28,29)16-6-7-20(15(12-16)13-21-22(34)31-25(37)38-21)32-11-8-17(14-32)30-9-3-10-33-23(35)18-4-1-2-5-19(18)24(33)36/h1-2,4-7,12-13,17,30H,3,8-11,14H2,(H,31,34,37)
InChIKeyWGEZPNWHQWBCOJ-UHFFFAOYSA-N
MW544.56 g/mol
LogP3.88
Rot. Bonds7

About 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76782233) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76782233
Molecular FormulaC26H23F3N4O4S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Name5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cc(C(F)(F)F)ccc2N2CCC(NCCCN3C(=O)c4ccccc4C3=O)C2)S1
InChIInChI=1S/C26H23F3N4O4S/c27-26(28,29)16-6-7-20(15(12-16)13-21-22(34)31-25(37)38-21)32-11-8-17(14-32)30-9-3-10-33-23(35)18-4-1-2-5-19(18)24(33)36/h1-2,4-7,12-13,17,30H,3,8-11,14H2,(H,31,34,37)
InChIKeyWGEZPNWHQWBCOJ-UHFFFAOYSA-N
XLogP3.88
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76782233) is 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2cc(C(F)(F)F)ccc2N2CCC(NCCCN3C(=O)c4ccccc4C3=O)C2)S1.
What is the InChIKey of 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WGEZPNWHQWBCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c27-26(28,29)16-6-7-20(15(12-16)13-21-22(34)31-25(37)38-21)32-11-8-17(14-32)30-9-3-10-33-23(35)18-4-1-2-5-19(18)24(33)36/h1-2,4-7,12-13,17,30H,3,8-11,14H2,(H,31,34,37).
What are the key properties of 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 544.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-[3-(1,3-dioxoisoindol-2-yl)propylamino]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76782233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).