4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H17F3N2O6 — CID 91202925

IUPAC4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@](CCO)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@@H](O)[C@H]2O
InChIInChI=1S/C19H17F3N2O6/c1-17-11-12(18(30-17,4-5-25)14(27)13(17)26)16(29)24(15(11)28)9-3-2-8(7-23)10(6-9)19(20,21)22/h2-3,6,13-14,25-29H,4-5H2,1H3/t13-,14+,17+,18-/m1/s1
InChIKeyKGISUYLTXSBNEQ-IDCJVQTKSA-N
MW426.35 g/mol
LogP1.34
Rot. Bonds3

About 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91202925) has the molecular formula C19H17F3N2O6 and a molecular weight of 426.35 g/mol. Its IUPAC name is 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID91202925
Molecular FormulaC19H17F3N2O6
Molecular Weight426.35 g/mol
Exact Mass426.10
IUPAC Name4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@](CCO)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@@H](O)[C@H]2O
InChIInChI=1S/C19H17F3N2O6/c1-17-11-12(18(30-17,4-5-25)14(27)13(17)26)16(29)24(15(11)28)9-3-2-8(7-23)10(6-9)19(20,21)22/h2-3,6,13-14,25-29H,4-5H2,1H3/t13-,14+,17+,18-/m1/s1
InChIKeyKGISUYLTXSBNEQ-IDCJVQTKSA-N
XLogP1.34
TPSA139.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
2-(trifluoromethyl)-4-[(5S)-1,3,5-trihydroxy-7-(2-hydroxyethyl)-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91245008
4-[(5R,6R)-5-chloro-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90962250
(4S,5R,7S)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,6-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91193300
4-[(5S)-7-ethyl-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90975698
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90928833
4-[(1S,7R)-3,5-dihydroxy-9-(6-hydroxyhexyl)-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 90934918
N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90686942
4-[(4S,5R,7S)-7-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90963423
2-(trifluoromethyl)-4-[(4S,7S)-1,3,5-trihydroxy-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91045445

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 91202925) is 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12O[C@](CCO)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@@H](O)[C@H]2O.
What is the InChIKey of 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KGISUYLTXSBNEQ-IDCJVQTKSA-N. The full InChI is InChI=1S/C19H17F3N2O6/c1-17-11-12(18(30-17,4-5-25)14(27)13(17)26)16(29)24(15(11)28)9-3-2-8(7-23)10(6-9)19(20,21)22/h2-3,6,13-14,25-29H,4-5H2,1H3/t13-,14+,17+,18-/m1/s1.
What are the key properties of 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 426.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91202925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).