(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid

C19H15F3N2O6 — CID 58745911

IUPAC(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
SMILESCC12C[C@@](O)(C(=O)O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H15F3N2O6/c1-16-7-18(29,15(27)28)17(2,30-16)12-11(16)13(25)24(14(12)26)9-4-3-8(6-23)10(5-9)19(20,21)22/h3-5,11-12,29H,7H2,1-2H3,(H,27,28)/t11-,12+,16?,17?,18-/m1/s1
InChIKeyKSHHCGNIPMHVBZ-OIGQPYSYSA-N
MW424.33 g/mol
LogP1.45
Rot. Bonds2

About (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid

(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid (PubChem CID 58745911) has the molecular formula C19H15F3N2O6 and a molecular weight of 424.33 g/mol. Its IUPAC name is (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
PubChem CID58745911
Molecular FormulaC19H15F3N2O6
Molecular Weight424.33 g/mol
Exact Mass424.09
IUPAC Name(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid
SMILESCC12C[C@@](O)(C(=O)O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H15F3N2O6/c1-16-7-18(29,15(27)28)17(2,30-16)12-11(16)13(25)24(14(12)26)9-4-3-8(6-23)10(5-9)19(20,21)22/h3-5,11-12,29H,7H2,1-2H3,(H,27,28)/t11-,12+,16?,17?,18-/m1/s1
InChIKeyKSHHCGNIPMHVBZ-OIGQPYSYSA-N
XLogP1.45
TPSA127.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.33
LogP ≤ 51.45
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,6S,7aR)-6-hydroxy-6-isocyano-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 58724212
4-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
4-[(2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-1,8-dimethyl-3,5-dioxo-11-oxa-4-azatricyclo[6.2.1.02,6]undecan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 142266925
(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-[(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-[(3aR,4R,5R,7S,7aS)-5-fluoro-6,6-dihydroxy-4,7-dimethyl-1,3-dioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 68540219
4-[(3aR,4S,7S,7aR)-4,7-dimethyl-1,3,6-trioxo-5,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69229174
[(3aR,4R,5R,7R,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-5-yl]carbamic acid
CID 170157685

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid?
The IUPAC name of (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid (CID 58745911) is (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid.
What is the SMILES notation for (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid?
The canonical SMILES for (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid is CC12C[C@@](O)(C(=O)O)C(C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid?
The InChIKey is KSHHCGNIPMHVBZ-OIGQPYSYSA-N. The full InChI is InChI=1S/C19H15F3N2O6/c1-16-7-18(29,15(27)28)17(2,30-16)12-11(16)13(25)24(14(12)26)9-4-3-8(6-23)10(5-9)19(20,21)22/h3-5,11-12,29H,7H2,1-2H3,(H,27,28)/t11-,12+,16?,17?,18-/m1/s1.
What are the key properties of (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid?
(3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid has a molecular weight of 424.33 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-5-hydroxy-4,7-dimethyl-1,3-dioxo-6,7a-dihydro-3aH-4,7-epoxyisoindole-5-carboxylic acid is sourced from PubChem (CID 58745911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).