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

C25H21F3N2O5 — CID 90770419

IUPAC4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC[C@](CCOc3ccc(O)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H21F3N2O5/c1-23-8-9-24(35-23,10-11-34-17-6-4-16(31)5-7-17)20-19(23)21(32)30(22(20)33)15-3-2-14(13-29)18(12-15)25(26,27)28/h2-7,12,31-33H,8-11H2,1H3/t23-,24-/m1/s1
InChIKeyBUKQYKHUWGNQPN-DNQXCXABSA-N
MW486.45 g/mol
LogP5.19
Rot. Bonds5

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

4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90770419) has the molecular formula C25H21F3N2O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90770419
Molecular FormulaC25H21F3N2O5
Molecular Weight486.45 g/mol
Exact Mass486.14
IUPAC Name4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC[C@](CCOc3ccc(O)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H21F3N2O5/c1-23-8-9-24(35-23,10-11-34-17-6-4-16(31)5-7-17)20-19(23)21(32)30(22(20)33)15-3-2-14(13-29)18(12-15)25(26,27)28/h2-7,12,31-33H,8-11H2,1H3/t23-,24-/m1/s1
InChIKeyBUKQYKHUWGNQPN-DNQXCXABSA-N
XLogP5.19
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

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
4-[(4S,5S,7R)-5-[(5-chloro-2-pyridinyl)oxymethyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90699681
[(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
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
4-[(4R,7S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90708593
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
(5S)-5-(hydroxymethyl)-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90723724
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
2-(trifluoromethyl)-4-[(4R,5R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90727483

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 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) is 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CC[C@](CCOc3ccc(O)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BUKQYKHUWGNQPN-DNQXCXABSA-N. The full InChI is InChI=1S/C25H21F3N2O5/c1-23-8-9-24(35-23,10-11-34-17-6-4-16(31)5-7-17)20-19(23)21(32)30(22(20)33)15-3-2-14(13-29)18(12-15)25(26,27)28/h2-7,12,31-33H,8-11H2,1H3/t23-,24-/m1/s1.
What are the key properties of 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 486.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7R)-1,3-dihydroxy-4-[2-(4-hydroxyphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90770419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).