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

C24H19F3N2O4 — CID 90930280

IUPAC4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12O[C@@](C)(C[C@H]1Oc1ccccc1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C24H19F3N2O4/c1-22-11-17(32-15-6-4-3-5-7-15)23(2,33-22)19-18(22)20(30)29(21(19)31)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17,30-31H,11H2,1-2H3/t17-,22+,23-/m1/s1
InChIKeyNPNKBCWSUNNRPQ-MQNAVGNWSA-N
MW456.42 g/mol
LogP5.09
Rot. Bonds3

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

4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90930280) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90930280
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12O[C@@](C)(C[C@H]1Oc1ccccc1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C24H19F3N2O4/c1-22-11-17(32-15-6-4-3-5-7-15)23(2,33-22)19-18(22)20(30)29(21(19)31)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17,30-31H,11H2,1-2H3/t17-,22+,23-/m1/s1
InChIKeyNPNKBCWSUNNRPQ-MQNAVGNWSA-N
XLogP5.09
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(4S,7R)-1,3-dihydroxy-2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-4,7-epoxyisoindol-4-yl]methyl acetate
CID 90690568
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 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) is 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12O[C@@](C)(C[C@H]1Oc1ccccc1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NPNKBCWSUNNRPQ-MQNAVGNWSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c1-22-11-17(32-15-6-4-3-5-7-15)23(2,33-22)19-18(22)20(30)29(21(19)31)14-9-8-13(12-28)16(10-14)24(25,26)27/h3-10,17,30-31H,11H2,1-2H3/t17-,22+,23-/m1/s1.
What are the key properties of 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 456.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R,7S)-1,3-dihydroxy-4,7-dimethyl-5-phenoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90930280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).