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

C21H19F3N2O6 — CID 90733527

IUPAC2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H19F3N2O6/c1-10(27)31-6-5-20-8-14(28)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+/m0/s1
InChIKeyIMIIAYFTYZJWPP-PNHOKKKMSA-N
MW452.39 g/mol
LogP2.94
Rot. Bonds4

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

2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate (PubChem CID 90733527) has the molecular formula C21H19F3N2O6 and a molecular weight of 452.39 g/mol. Its IUPAC name is 2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate
PubChem CID90733527
Molecular FormulaC21H19F3N2O6
Molecular Weight452.39 g/mol
Exact Mass452.12
IUPAC Name2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate
SMILESCC(=O)OCC[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H19F3N2O6/c1-10(27)31-6-5-20-8-14(28)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+/m0/s1
InChIKeyIMIIAYFTYZJWPP-PNHOKKKMSA-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-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The IUPAC name of 2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate (CID 90733527) is 2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate.
What is the SMILES notation for 2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The canonical SMILES for 2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate is CC(=O)OCC[C@]12C[C@H](O)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
The InChIKey is IMIIAYFTYZJWPP-PNHOKKKMSA-N. The full InChI is InChI=1S/C21H19F3N2O6/c1-10(27)31-6-5-20-8-14(28)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+/m0/s1.
What are the key properties of 2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate?
2-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-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-[(4R,6S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl acetate is sourced from PubChem (CID 90733527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).