5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione

C21H14F6N2O3 — CID 91498869

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C(c3ccc4c(O)n(C)cc4c3)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C21H14F6N2O3/c1-28-9-10-7-11(3-5-13(10)16(28)30)19(20(22,23)24,21(25,26)27)12-4-6-14-15(8-12)18(32)29(2)17(14)31/h3-9,30H,1-2H3
InChIKeyREKJPMDRHFUXET-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.52
Rot. Bonds2

About 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 91498869) has the molecular formula C21H14F6N2O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID91498869
Molecular FormulaC21H14F6N2O3
Molecular Weight456.34 g/mol
Exact Mass456.09
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(C(c3ccc4c(O)n(C)cc4c3)(C(F)(F)F)C(F)(F)F)cc2C1=O
InChIInChI=1S/C21H14F6N2O3/c1-28-9-10-7-11(3-5-13(10)16(28)30)19(20(22,23)24,21(25,26)27)12-4-6-14-15(8-12)18(32)29(2)17(14)31/h3-9,30H,1-2H3
InChIKeyREKJPMDRHFUXET-UHFFFAOYSA-N
XLogP4.52
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227
N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide
CID 90702016
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-4-(trifluoromethyl)benzamide
CID 90734875
5-(4-Fluorophenyl)-5-[[1-hydroxy-6-(trifluoromethyl)isoindol-2-yl]methyl]imidazolidine-2,4-dione
CID 90780342
6-Fluoro-2-[[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]methyl]-1-hydroxyisoindole-5-carboxamide
CID 90843944
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxyisoindol-5-yl]methyl]-3-(trifluoromethyl)benzamide
CID 90958109
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-[(4-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide
CID 90978829
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91057930
2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91090160
2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
CID 91119393
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide
CID 91155078

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione (CID 91498869) is 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(C(c3ccc4c(O)n(C)cc4c3)(C(F)(F)F)C(F)(F)F)cc2C1=O.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is REKJPMDRHFUXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N2O3/c1-28-9-10-7-11(3-5-13(10)16(28)30)19(20(22,23)24,21(25,26)27)12-4-6-14-15(8-12)18(32)29(2)17(14)31/h3-9,30H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 456.34 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 91498869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).