4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

C19H18F3N3O3 — CID 90755730

IUPAC4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H18F3N3O3/c1-17-7-12(24-3)18(2,28-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12,24,26-27H,7H2,1-3H3/t12-,17+,18-/m0/s1
InChIKeyZELIBHGPWDGXSP-RZAIGCCYSA-N
MW393.37 g/mol
LogP3.23
Rot. Bonds2

About 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 90755730) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID90755730
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H18F3N3O3/c1-17-7-12(24-3)18(2,28-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12,24,26-27H,7H2,1-3H3/t12-,17+,18-/m0/s1
InChIKeyZELIBHGPWDGXSP-RZAIGCCYSA-N
XLogP3.23
TPSA90.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile (CID 90755730) is 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is CN[C@H]1C[C@@]2(C)O[C@]1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZELIBHGPWDGXSP-RZAIGCCYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-17-7-12(24-3)18(2,28-17)14-13(17)15(26)25(16(14)27)10-5-4-9(8-23)11(6-10)19(20,21)22/h4-6,12,24,26-27H,7H2,1-3H3/t12-,17+,18-/m0/s1.
What are the key properties of 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 393.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,7R)-1,3-dihydroxy-4,7-dimethyl-5-(methylamino)-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 90755730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).