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

C21H21F3N2O4 — CID 90911651

IUPAC4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCO[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H21F3N2O4/c1-4-7-29-14-9-19(2)15-16(20(14,3)30-19)18(28)26(17(15)27)12-6-5-11(10-25)13(8-12)21(22,23)24/h5-6,8,14,27-28H,4,7,9H2,1-3H3/t14-,19+,20-/m0/s1
InChIKeyBPDWONWAMKICEM-KPOBHBOGSA-N
MW422.40 g/mol
LogP4.44
Rot. Bonds4

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

4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90911651) has the molecular formula C21H21F3N2O4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90911651
Molecular FormulaC21H21F3N2O4
Molecular Weight422.40 g/mol
Exact Mass422.15
IUPAC Name4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCO[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C21H21F3N2O4/c1-4-7-29-14-9-19(2)15-16(20(14,3)30-19)18(28)26(17(15)27)12-6-5-11(10-25)13(8-12)21(22,23)24/h5-6,8,14,27-28H,4,7,9H2,1-3H3/t14-,19+,20-/m0/s1
InChIKeyBPDWONWAMKICEM-KPOBHBOGSA-N
XLogP4.44
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-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
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
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
[(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
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90911651) is 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CCCO[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BPDWONWAMKICEM-KPOBHBOGSA-N. The full InChI is InChI=1S/C21H21F3N2O4/c1-4-7-29-14-9-19(2)15-16(20(14,3)30-19)18(28)26(17(15)27)12-6-5-11(10-25)13(8-12)21(22,23)24/h5-6,8,14,27-28H,4,7,9H2,1-3H3/t14-,19+,20-/m0/s1.
What are the key properties of 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 422.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-propoxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90911651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).