3-(9H-fluoren-9-ylmethyl)-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

C37H29F3N2O4S — CID 89053924

IUPAC3-(9H-fluoren-9-ylmethyl)-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
SMILESO=C1c2ccccc2C(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)N(CC3c4ccccc4-c4ccccc43)C2=O)CN1CC(F)(F)F
InChIInChI=1S/C37H29F3N2O4S/c38-37(39,40)20-41-19-32(28-11-5-6-12-30(28)34(41)43)46-22-14-16-23-21(17-22)13-15-29(23)33-35(44)42(36(45)47-33)18-31-26-9-3-1-7-24(26)25-8-2-4-10-27(25)31/h1-12,14,16-17,29,31-33H,13,15,18-20H2/t29-,32?,33?/m1/s1
InChIKeyRVOUZEJJMVWTFJ-DFLARTOCSA-N
MW654.71 g/mol
LogP7.73
Rot. Bonds6

About 3-(9H-fluoren-9-ylmethyl)-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

3-(9H-fluoren-9-ylmethyl)-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 89053924) has the molecular formula C37H29F3N2O4S and a molecular weight of 654.71 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethyl)-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 Name3-(9H-fluoren-9-ylmethyl)-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 CID89053924
Molecular FormulaC37H29F3N2O4S
Molecular Weight654.71 g/mol
Exact Mass654.18
IUPAC Name3-(9H-fluoren-9-ylmethyl)-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
SMILESO=C1c2ccccc2C(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)N(CC3c4ccccc4-c4ccccc43)C2=O)CN1CC(F)(F)F
InChIInChI=1S/C37H29F3N2O4S/c38-37(39,40)20-41-19-32(28-11-5-6-12-30(28)34(41)43)46-22-14-16-23-21(17-22)13-15-29(23)33-35(44)42(36(45)47-33)18-31-26-9-3-1-7-24(26)25-8-2-4-10-27(25)31/h1-12,14,16-17,29,31-33H,13,15,18-20H2/t29-,32?,33?/m1/s1
InChIKeyRVOUZEJJMVWTFJ-DFLARTOCSA-N
XLogP7.73
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.71
LogP ≤ 57.73
H-Bond Donors ≤ 50
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 3-(9H-fluoren-9-ylmethyl)-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 3-(9H-fluoren-9-ylmethyl)-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 89053924) is 3-(9H-fluoren-9-ylmethyl)-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 3-(9H-fluoren-9-ylmethyl)-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 3-(9H-fluoren-9-ylmethyl)-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=C1c2ccccc2C(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)N(CC3c4ccccc4-c4ccccc43)C2=O)CN1CC(F)(F)F.
What is the InChIKey of 3-(9H-fluoren-9-ylmethyl)-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 RVOUZEJJMVWTFJ-DFLARTOCSA-N. The full InChI is InChI=1S/C37H29F3N2O4S/c38-37(39,40)20-41-19-32(28-11-5-6-12-30(28)34(41)43)46-22-14-16-23-21(17-22)13-15-29(23)33-35(44)42(36(45)47-33)18-31-26-9-3-1-7-24(26)25-8-2-4-10-27(25)31/h1-12,14,16-17,29,31-33H,13,15,18-20H2/t29-,32?,33?/m1/s1.
What are the key properties of 3-(9H-fluoren-9-ylmethyl)-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?
3-(9H-fluoren-9-ylmethyl)-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 654.71 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethyl)-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 89053924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).