5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

C23H19F3N2O4S — CID 46850239

IUPAC5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(OC4CN(CC(F)(F)F)C(=O)c5ccccc54)ccc32)S1
InChIInChI=1S/C23H19F3N2O4S/c24-23(25,26)11-28-10-18(15-3-1-2-4-17(15)21(28)30)32-13-6-8-14-12(9-13)5-7-16(14)19-20(29)27-22(31)33-19/h1-4,6,8-9,16,18-19H,5,7,10-11H2,(H,27,29,31)/t16-,18?,19?/m1/s1
InChIKeyPTWQSPPCLOWYKG-IPJUCJBFSA-N
MW476.48 g/mol
LogP4.21
Rot. Bonds4

About 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 46850239) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID46850239
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(OC4CN(CC(F)(F)F)C(=O)c5ccccc54)ccc32)S1
InChIInChI=1S/C23H19F3N2O4S/c24-23(25,26)11-28-10-18(15-3-1-2-4-17(15)21(28)30)32-13-6-8-14-12(9-13)5-7-16(14)19-20(29)27-22(31)33-19/h1-4,6,8-9,16,18-19H,5,7,10-11H2,(H,27,29,31)/t16-,18?,19?/m1/s1
InChIKeyPTWQSPPCLOWYKG-IPJUCJBFSA-N
XLogP4.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 46850239) is 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C([C@@H]2CCc3cc(OC4CN(CC(F)(F)F)C(=O)c5ccccc54)ccc32)S1.
What is the InChIKey of 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PTWQSPPCLOWYKG-IPJUCJBFSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c24-23(25,26)11-28-10-18(15-3-1-2-4-17(15)21(28)30)32-13-6-8-14-12(9-13)5-7-16(14)19-20(29)27-22(31)33-19/h1-4,6,8-9,16,18-19H,5,7,10-11H2,(H,27,29,31)/t16-,18?,19?/m1/s1.
What are the key properties of 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 476.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[[1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46850239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).