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

C18H14F4N2O5 — CID 68540219

IUPAC4-[(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
SMILESC[C@@]12O[C@@](C)([C@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]31)C(O)(O)[C@@H]2F
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/h3-5,10-11,14,27-28H,1-2H3/t10-,11+,14+,15+,16-/m0/s1
InChIKeyBUXHXQGSZVQTET-WUFOEMFESA-N
MW414.31 g/mol
LogP1.26
Rot. Bonds1

About 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

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 (PubChem CID 68540219) has the molecular formula C18H14F4N2O5 and a molecular weight of 414.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID68540219
Molecular FormulaC18H14F4N2O5
Molecular Weight414.31 g/mol
Exact Mass414.08
IUPAC Name4-[(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
SMILESC[C@@]12O[C@@](C)([C@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]31)C(O)(O)[C@@H]2F
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/h3-5,10-11,14,27-28H,1-2H3/t10-,11+,14+,15+,16-/m0/s1
InChIKeyBUXHXQGSZVQTET-WUFOEMFESA-N
XLogP1.26
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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-[(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,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,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-[(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-[(4R,7S)-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 142266909
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
(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
(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,7aR)-5-methoxy-4,7-dimethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 69222377
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12O[C@@](C)([C@H]3C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@H]31)C(O)(O)[C@@H]2F.
What is the InChIKey of 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?
The InChIKey is BUXHXQGSZVQTET-WUFOEMFESA-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/h3-5,10-11,14,27-28H,1-2H3/t10-,11+,14+,15+,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.31 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68540219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).