4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H17F3N2O5 — CID 58745861

IUPAC4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12OC(C)([C@@H](CO)[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/c1-17-11(7-25)14(26)18(2,29-17)13-12(17)15(27)24(16(13)28)9-4-3-8(6-23)10(5-9)19(20,21)22/h3-5,11-14,25-26H,7H2,1-2H3/t11-,12+,13-,14-,17?,18?/m0/s1
InChIKeyQNNADULJBIIFHI-MZQAJMAWSA-N
MW410.35 g/mol
LogP1.21
Rot. Bonds2

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

4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58745861) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58745861
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Name4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC12OC(C)([C@@H](CO)[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/c1-17-11(7-25)14(26)18(2,29-17)13-12(17)15(27)24(16(13)28)9-4-3-8(6-23)10(5-9)19(20,21)22/h3-5,11-14,25-26H,7H2,1-2H3/t11-,12+,13-,14-,17?,18?/m0/s1
InChIKeyQNNADULJBIIFHI-MZQAJMAWSA-N
XLogP1.21
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 58745861) is 4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CC12OC(C)([C@@H](CO)[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-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QNNADULJBIIFHI-MZQAJMAWSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-17-11(7-25)14(26)18(2,29-17)13-12(17)15(27)24(16(13)28)9-4-3-8(6-23)10(5-9)19(20,21)22/h3-5,11-14,25-26H,7H2,1-2H3/t11-,12+,13-,14-,17?,18?/m0/s1.
What are the key properties of 4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-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 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,5S,6S,7aS)-5-hydroxy-6-(hydroxymethyl)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58745861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).