(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

C13H16F3N3O — CID 71547982

IUPAC(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESFC(F)(F)c1cccc(O[C@@H]2C[C@H]3CNCCN3C2)n1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)11-2-1-3-12(18-11)20-10-6-9-7-17-4-5-19(9)8-10/h1-3,9-10,17H,4-8H2/t9-,10+/m0/s1
InChIKeyTUDWJGJRPUDTJH-VHSXEESVSA-N
MW287.28 g/mol
LogP1.53
Rot. Bonds2

About (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine

(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (PubChem CID 71547982) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
PubChem CID71547982
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
SMILESFC(F)(F)c1cccc(O[C@@H]2C[C@H]3CNCCN3C2)n1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)11-2-1-3-12(18-11)20-10-6-9-7-17-4-5-19(9)8-10/h1-3,9-10,17H,4-8H2/t9-,10+/m0/s1
InChIKeyTUDWJGJRPUDTJH-VHSXEESVSA-N
XLogP1.53
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine (CID 71547982) is (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is FC(F)(F)c1cccc(O[C@@H]2C[C@H]3CNCCN3C2)n1.
What is the InChIKey of (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
The InChIKey is TUDWJGJRPUDTJH-VHSXEESVSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)11-2-1-3-12(18-11)20-10-6-9-7-17-4-5-19(9)8-10/h1-3,9-10,17H,4-8H2/t9-,10+/m0/s1.
What are the key properties of (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine has a molecular weight of 287.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 71547982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).