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

C26H20F3N3O5 — CID 90770554

IUPAC4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12O[C@@](CCOc3ccc(C#N)cc3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H20F3N3O5/c1-24-19(33)11-25(37-24,8-9-36-17-6-2-14(12-30)3-7-17)21-20(24)22(34)32(23(21)35)16-5-4-15(13-31)18(10-16)26(27,28)29/h2-7,10,19,33-35H,8-9,11H2,1H3/t19-,24-,25+/m1/s1
InChIKeyVMFLXXZQCIGCIU-WVQWTBLQSA-N
MW511.46 g/mol
LogP4.33
Rot. Bonds5

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

4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90770554) has the molecular formula C26H20F3N3O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90770554
Molecular FormulaC26H20F3N3O5
Molecular Weight511.46 g/mol
Exact Mass511.14
IUPAC Name4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12O[C@@](CCOc3ccc(C#N)cc3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C26H20F3N3O5/c1-24-19(33)11-25(37-24,8-9-36-17-6-2-14(12-30)3-7-17)21-20(24)22(34)32(23(21)35)16-5-4-15(13-31)18(10-16)26(27,28)29/h2-7,10,19,33-35H,8-9,11H2,1H3/t19-,24-,25+/m1/s1
InChIKeyVMFLXXZQCIGCIU-WVQWTBLQSA-N
XLogP4.33
TPSA131.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-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-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90770554) is 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12O[C@@](CCOc3ccc(C#N)cc3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VMFLXXZQCIGCIU-WVQWTBLQSA-N. The full InChI is InChI=1S/C26H20F3N3O5/c1-24-19(33)11-25(37-24,8-9-36-17-6-2-14(12-30)3-7-17)21-20(24)22(34)32(23(21)35)16-5-4-15(13-31)18(10-16)26(27,28)29/h2-7,10,19,33-35H,8-9,11H2,1H3/t19-,24-,25+/m1/s1.
What are the key properties of 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 511.46 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R,7S)-7-[2-(4-cyanophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90770554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).