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

C19H17F3N2O4 — CID 91351004

IUPAC3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
SMILESCc1c(-n2c(O)c3c(c2O)[C@@]2(C)O[C@]3(C)C[C@@H]2O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c1-8-10(5-4-9(7-23)12(8)19(20,21)22)24-15(26)13-14(16(24)27)18(3)11(25)6-17(13,2)28-18/h4-5,11,25-27H,6H2,1-3H3/t11-,17+,18-/m0/s1
InChIKeyNFAZHFISHCZJLP-PDSMFRHLSA-N
MW394.35 g/mol
LogP3.31
Rot. Bonds1

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

3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile (PubChem CID 91351004) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
PubChem CID91351004
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
SMILESCc1c(-n2c(O)c3c(c2O)[C@@]2(C)O[C@]3(C)C[C@@H]2O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C19H17F3N2O4/c1-8-10(5-4-9(7-23)12(8)19(20,21)22)24-15(26)13-14(16(24)27)18(3)11(25)6-17(13,2)28-18/h4-5,11,25-27H,6H2,1-3H3/t11-,17+,18-/m0/s1
InChIKeyNFAZHFISHCZJLP-PDSMFRHLSA-N
XLogP3.31
TPSA98.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91351646
(5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 136660243
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983
4-[(5S)-7-ethyl-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90975698
4-[(4R,5R,7R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91176014
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-[(5S)-1,3,5-trihydroxy-7-(2-hydroxyethyl)-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 91245008
4-[(3aR,4R,5R,7R,7aS)-5-amino-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
CID 170262492
(5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-N-methylsulfonyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxamide
CID 90930733
4-[(4S,5S,6S,7R)-1,3,5,6-tetrahydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90944588
N-[(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]benzenesulfonamide
CID 91103897

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The IUPAC name of 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile (CID 91351004) is 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile.
What is the SMILES notation for 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The canonical SMILES for 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile is Cc1c(-n2c(O)c3c(c2O)[C@@]2(C)O[C@]3(C)C[C@@H]2O)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
The InChIKey is NFAZHFISHCZJLP-PDSMFRHLSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-8-10(5-4-9(7-23)12(8)19(20,21)22)24-15(26)13-14(16(24)27)18(3)11(25)6-17(13,2)28-18/h4-5,11,25-27H,6H2,1-3H3/t11-,17+,18-/m0/s1.
What are the key properties of 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile?
3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile has a molecular weight of 394.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethyl)-4-[(4R,5S,7R)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile is sourced from PubChem (CID 91351004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).