4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H17F3N2O5 — CID 70917555

IUPAC4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12OC(CCO)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H17F3N2O5/c1-17-12(26)7-18(29-17,4-5-25)14-13(17)15(27)24(16(14)28)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,25-26H,4-5,7H2,1H3/t12-,13-,14+,17?,18?/m1/s1
InChIKeyLCMBSVKKTYTUPL-ISLQHJTJSA-N
MW410.35 g/mol
LogP1.36
Rot. Bonds3

About 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 70917555) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID70917555
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12OC(CCO)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H17F3N2O5/c1-17-12(26)7-18(29-17,4-5-25)14-13(17)15(27)24(16(14)28)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,25-26H,4-5,7H2,1H3/t12-,13-,14+,17?,18?/m1/s1
InChIKeyLCMBSVKKTYTUPL-ISLQHJTJSA-N
XLogP1.36
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aS,4S,5S,7S,7aR)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68541011
4-[(3aR,4R,5S,7R,7aS)-5-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394951
4-(5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 10200756
4-[(3aS,4S,5R,6S,7R,7aR)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 23394937
4-[(3aR,5S,6S,7aS)-5,6-dihydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10194233
4-[(5S,7aS)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142104856
4-[(3aR,5S,6S,7aS)-5-chloro-6-hydroxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 10237899
4-[(3aR,4R,5S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 59636041
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
(3aR,5R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-5-carboxylic acid
CID 70917585
4-[(3aR,4R,5S,7R,7aS)-4,7-dimethyl-5-[(2-methylpropan-2-yl)oxy]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58745937
[(3aS,6R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-6-hydroxy-4-(2-hydroxyethyl)-7-methyl-1,3-dioxo-6,7a-dihydro-5H-4,7-epoxyisoindol-3a-yl]azaniumylideneazanide
CID 163795835

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 70917555) is 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12OC(CCO)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LCMBSVKKTYTUPL-ISLQHJTJSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-17-12(26)7-18(29-17,4-5-25)14-13(17)15(27)24(16(14)28)10-3-2-9(8-23)11(6-10)19(20,21)22/h2-3,6,12-14,25-26H,4-5,7H2,1H3/t12-,13-,14+,17?,18?/m1/s1.
What are the key properties of 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 410.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70917555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).