2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate

C21H19F3N2O6 — CID 59635991

IUPAC2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
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/h3-4,7,14-16,28H,5-6,8H2,1-2H3/t14-,15+,16-,19+,20-/m1/s1
InChIKeyFMEOFUSSIPMWIU-VQEGESQYSA-N
MW452.39 g/mol
LogP1.93
Rot. Bonds4

About 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate

2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate (PubChem CID 59635991) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
PubChem CID59635991
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
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/h3-4,7,14-16,28H,5-6,8H2,1-2H3/t14-,15+,16-,19+,20-/m1/s1
InChIKeyFMEOFUSSIPMWIU-VQEGESQYSA-N
XLogP1.93
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate with MolForge

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Related Compounds

4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
[(3aR,4R,5S,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] acetate
CID 23394944
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
CID 70917585
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamic acid
CID 170157685
propyl N-[(3aS,4R,5S,7R,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 70917398
ethyl N-[(3aR,5R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamate
CID 10310509
[(3aS,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl] sulfamate
CID 162578967
4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 142266925
4-[(3aS,4S,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69222377
4-[(1S,2R,6R,8S,9S)-9-amino-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 156861367

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The IUPAC name of 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate (CID 59635991) is 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The canonical SMILES for 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate is CC(=O)OCC[C@@]12O[C@@](C)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The InChIKey is FMEOFUSSIPMWIU-VQEGESQYSA-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/h3-4,7,14-16,28H,5-6,8H2,1-2H3/t14-,15+,16-,19+,20-/m1/s1.
What are the key properties of 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate has a molecular weight of 452.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4S,5R,7S,7aR)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate is sourced from PubChem (CID 59635991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).