2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate

C21H19F3N2O6 — CID 90777413

IUPAC2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H19F3N2O6/c1-10(27)31-6-5-20-14(28)8-19(2,32-20)15-16(20)18(30)26(17(15)29)12-4-3-11(9-25)13(7-12)21(22,23)24/h3-4,7,14,28-30H,5-6,8H2,1-2H3/t14-,19+,20-/m1/s1
InChIKeyOIHKPWMBIYPUCJ-VOBQZIQPSA-N
MW452.39 g/mol
LogP2.94
Rot. Bonds4

About 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate

2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate (PubChem CID 90777413) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate
PubChem CID90777413
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H19F3N2O6/c1-10(27)31-6-5-20-14(28)8-19(2,32-20)15-16(20)18(30)26(17(15)29)12-4-3-11(9-25)13(7-12)21(22,23)24/h3-4,7,14,28-30H,5-6,8H2,1-2H3/t14-,19+,20-/m1/s1
InChIKeyOIHKPWMBIYPUCJ-VOBQZIQPSA-N
XLogP2.94
TPSA124.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate with MolForge

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Related Compounds

2-iodo-4-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90813421
[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate
CID 90690568
2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90698265
[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-benzylcarbamate
CID 90700293
3-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90705069
4-[(4R,7R)-4-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90705198
4-[(4R,7S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90708593
[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] N-prop-2-enylcarbamate
CID 90710096
4-[(4R,7R)-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90722459
(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90723724
4-[(4R,7R)-4-[2-(3-cyanophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90724235
2-(trifluoromethyl)-4-[(4R,5R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90727483

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The IUPAC name of 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate (CID 90777413) is 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The canonical SMILES for 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate is CC(=O)OCC[C@@]12O[C@@](C)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The InChIKey is OIHKPWMBIYPUCJ-VOBQZIQPSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c1-10(27)31-6-5-20-14(28)8-19(2,32-20)15-16(20)18(30)26(17(15)29)12-4-3-11(9-25)13(7-12)21(22,23)24/h3-4,7,14,28-30H,5-6,8H2,1-2H3/t14-,19+,20-/m1/s1.
What are the key properties of 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate has a molecular weight of 452.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate is sourced from PubChem (CID 90777413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).