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

C26H20F6N2O6 — CID 91012429

IUPAC4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12O[C@@](CCOc3ccc(C(F)(F)F)cc3)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@H](O)[C@@H]2O
InChIInChI=1S/C26H20F6N2O6/c1-23-17-18(22(38)34(21(17)37)14-5-2-12(11-33)16(10-14)26(30,31)32)24(40-23,20(36)19(23)35)8-9-39-15-6-3-13(4-7-15)25(27,28)29/h2-7,10,19-20,35-38H,8-9H2,1H3/t19-,20+,23+,24-/m0/s1
InChIKeyJYRLAAFVJRWZDJ-TYJFDUFHSA-N
MW570.44 g/mol
LogP4.44
Rot. Bonds5

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

4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 91012429) has the molecular formula C26H20F6N2O6 and a molecular weight of 570.44 g/mol. Its IUPAC name is 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-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-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID91012429
Molecular FormulaC26H20F6N2O6
Molecular Weight570.44 g/mol
Exact Mass570.12
IUPAC Name4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12O[C@@](CCOc3ccc(C(F)(F)F)cc3)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@H](O)[C@@H]2O
InChIInChI=1S/C26H20F6N2O6/c1-23-17-18(22(38)34(21(17)37)14-5-2-12(11-33)16(10-14)26(30,31)32)24(40-23,20(36)19(23)35)8-9-39-15-6-3-13(4-7-15)25(27,28)29/h2-7,10,19-20,35-38H,8-9H2,1H3/t19-,20+,23+,24-/m0/s1
InChIKeyJYRLAAFVJRWZDJ-TYJFDUFHSA-N
XLogP4.44
TPSA128.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.44
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile 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
7-[2-(4-Fluorophenoxy)ethyl]-2-(4-isocyanonaphthalen-1-yl)-4-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90691684
4-[(4S,5S,7R)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90694856
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
4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90704489
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
(4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90709410
[(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-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-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 91012429) is 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-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-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-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-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12O[C@@](CCOc3ccc(C(F)(F)F)cc3)(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-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JYRLAAFVJRWZDJ-TYJFDUFHSA-N. The full InChI is InChI=1S/C26H20F6N2O6/c1-23-17-18(22(38)34(21(17)37)14-5-2-12(11-33)16(10-14)26(30,31)32)24(40-23,20(36)19(23)35)8-9-39-15-6-3-13(4-7-15)25(27,28)29/h2-7,10,19-20,35-38H,8-9H2,1H3/t19-,20+,23+,24-/m0/s1.
What are the key properties of 4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5S,6R,7S)-1,3,5,6-tetrahydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 570.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 4 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-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91012429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).