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

C25H20F3N3O6 — CID 90694856

IUPAC4-[(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
SMILESC[C@]12C[C@@H](COc3ccc4c(n3)OCO4)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H20F3N3O6/c1-23-8-13(10-34-17-6-5-16-20(30-17)36-11-35-16)24(2,37-23)19-18(23)21(32)31(22(19)33)14-4-3-12(9-29)15(7-14)25(26,27)28/h3-7,13,32-33H,8,10-11H2,1-2H3/t13-,23+,24-/m0/s1
InChIKeyZVEKHWSBRRYXTK-VIQBWKJQSA-N
MW515.44 g/mol
LogP4.46
Rot. Bonds4

About 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

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 (PubChem CID 90694856) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID90694856
Molecular FormulaC25H20F3N3O6
Molecular Weight515.44 g/mol
Exact Mass515.13
IUPAC Name4-[(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
SMILESC[C@]12C[C@@H](COc3ccc4c(n3)OCO4)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H20F3N3O6/c1-23-8-13(10-34-17-6-5-16-20(30-17)36-11-35-16)24(2,37-23)19-18(23)21(32)31(22(19)33)14-4-3-12(9-29)15(7-14)25(26,27)28/h3-7,13,32-33H,8,10-11H2,1-2H3/t13-,23+,24-/m0/s1
InChIKeyZVEKHWSBRRYXTK-VIQBWKJQSA-N
XLogP4.46
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-[(3aR,4S,5S,7R,7aS)-5-([1,3]dioxolo[4,5-b]pyridin-5-yloxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58757287
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
4-[(4S,5S,7R)-5-[(4-cyanophenoxy)methyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90737486
4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90770419
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
4-[(4'R,7'R)-1',3'-dihydroxy-4',7'-dimethylspiro[1,3-dioxolane-2,6'-5H-4,7-epoxyisoindole]-2'-yl]-2-(trifluoromethyl)benzonitrile
CID 90836698
4-[(4S,7S)-4-[2-(4-ethoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90858651
4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90930280
4-[(4R,7R)-4-[2-(4-cyanophenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90946612
4-[1,3-Dihydroxy-4-methyl-7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91007096
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
4-[(4S,7S)-1,3-dihydroxy-4-[2-(4-iodophenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91071328

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C[C@@H](COc3ccc4c(n3)OCO4)[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 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?
The InChIKey is ZVEKHWSBRRYXTK-VIQBWKJQSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c1-23-8-13(10-34-17-6-5-16-20(30-17)36-11-35-16)24(2,37-23)19-18(23)21(32)31(22(19)33)14-4-3-12(9-29)15(7-14)25(26,27)28/h3-7,13,32-33H,8,10-11H2,1-2H3/t13-,23+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 515.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90694856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).