4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H15F3N2O4 — CID 90738349

IUPAC4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12C=C[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H15F3N2O4/c1-17-4-5-18(28-17,6-7-25)14-13(17)15(26)24(16(14)27)11-3-2-10(9-23)12(8-11)19(20,21)22/h2-5,8,25-27H,6-7H2,1H3/t17-,18-/m0/s1
InChIKeyJBVJPOTYMZRZRS-ROUUACIJSA-N
MW392.33 g/mol
LogP3.17
Rot. Bonds3

About 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90738349) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90738349
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@@]12C=C[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H15F3N2O4/c1-17-4-5-18(28-17,6-7-25)14-13(17)15(26)24(16(14)27)11-3-2-10(9-23)12(8-11)19(20,21)22/h2-5,8,25-27H,6-7H2,1H3/t17-,18-/m0/s1
InChIKeyJBVJPOTYMZRZRS-ROUUACIJSA-N
XLogP3.17
TPSA98.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90738349) is 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@@]12C=C[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JBVJPOTYMZRZRS-ROUUACIJSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-17-4-5-18(28-17,6-7-25)14-13(17)15(26)24(16(14)27)11-3-2-10(9-23)12(8-11)19(20,21)22/h2-5,8,25-27H,6-7H2,1H3/t17-,18-/m0/s1.
What are the key properties of 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 392.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90738349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).