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

C19H17F3N2O4 — CID 90757993

IUPAC4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC[C@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H17F3N2O4/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/h2-3,8,25-27H,4-7H2,1H3/t17-,18-/m1/s1
InChIKeyPOFKQCHTYVUUPY-QZTJIDSGSA-N
MW394.35 g/mol
LogP3.40
Rot. Bonds3

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

4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90757993) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90757993
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12CC[C@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H17F3N2O4/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/h2-3,8,25-27H,4-7H2,1H3/t17-,18-/m1/s1
InChIKeyPOFKQCHTYVUUPY-QZTJIDSGSA-N
XLogP3.40
TPSA98.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-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-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90757993) is 4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12CC[C@](CCO)(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-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is POFKQCHTYVUUPY-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H17F3N2O4/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/h2-3,8,25-27H,4-7H2,1H3/t17-,18-/m1/s1.
What are the key properties of 4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 394.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,7R)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90757993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).