4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C18H14F4N2O5 — CID 90737908

IUPAC4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@H](F)C2(O)O
InChIInChI=1S/C18H14F4N2O5/c1-15-10-11(16(2,29-15)17(27,28)14(15)19)13(26)24(12(10)25)8-4-3-7(6-23)9(5-8)18(20,21)22/h3-5,14,25-28H,1-2H3/t14-,15+,16-/m0/s1
InChIKeyMSPMRHJALUAXPP-XHSDSOJGSA-N
MW414.31 g/mol
LogP2.27
Rot. Bonds1

About 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90737908) has the molecular formula C18H14F4N2O5 and a molecular weight of 414.31 g/mol. Its IUPAC name is 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90737908
Molecular FormulaC18H14F4N2O5
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC Name4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@H](F)C2(O)O
InChIInChI=1S/C18H14F4N2O5/c1-15-10-11(16(2,29-15)17(27,28)14(15)19)13(26)24(12(10)25)8-4-3-7(6-23)9(5-8)18(20,21)22/h3-5,14,25-28H,1-2H3/t14-,15+,16-/m0/s1
InChIKeyMSPMRHJALUAXPP-XHSDSOJGSA-N
XLogP2.27
TPSA118.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90737908) is 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is C[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c(C(F)(F)F)c1)c3O)[C@H](F)C2(O)O.
What is the InChIKey of 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MSPMRHJALUAXPP-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H14F4N2O5/c1-15-10-11(16(2,29-15)17(27,28)14(15)19)13(26)24(12(10)25)8-4-3-7(6-23)9(5-8)18(20,21)22/h3-5,14,25-28H,1-2H3/t14-,15+,16-/m0/s1.
What are the key properties of 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 414.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,7S)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90737908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).