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

C20H19F3N2O3 — CID 90950695

IUPAC4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile
SMILESCCc1c(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C20H19F3N2O3/c1-4-11-12(6-5-10(9-24)13(11)20(21,22)23)25-16(26)14-15(17(25)27)19(3)8-7-18(14,2)28-19/h5-6,26-27H,4,7-8H2,1-3H3/t18-,19+
InChIKeyCETYHTMXJNBGKM-KDURUIRLSA-N
MW392.38 g/mol
LogP4.60
Rot. Bonds2

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

4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile (PubChem CID 90950695) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile
PubChem CID90950695
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile
SMILESCCc1c(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C20H19F3N2O3/c1-4-11-12(6-5-10(9-24)13(11)20(21,22)23)25-16(26)14-15(17(25)27)19(3)8-7-18(14,2)28-19/h5-6,26-27H,4,7-8H2,1-3H3/t18-,19+
InChIKeyCETYHTMXJNBGKM-KDURUIRLSA-N
XLogP4.60
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90686942
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,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
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
2-(trifluoromethyl)-4-[(6S)-1,3,6-trihydroxy-6-isocyano-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]benzonitrile
CID 90731091

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile (CID 90950695) is 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile is CCc1c(-n2c(O)c3c(c2O)[C@]2(C)CC[C@@]3(C)O2)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is CETYHTMXJNBGKM-KDURUIRLSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c1-4-11-12(6-5-10(9-24)13(11)20(21,22)23)25-16(26)14-15(17(25)27)19(3)8-7-18(14,2)28-19/h5-6,26-27H,4,7-8H2,1-3H3/t18-,19+.
What are the key properties of 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile?
4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 392.38 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-3-ethyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90950695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).