(1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane

C12H14F3N3O — CID 118939899

IUPAC(1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
SMILESC[C@H]1N[C@H]2C[C@@H]1C[C@H]2Oc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3N3O/c1-6-7-2-8(18-6)9(3-7)19-11-5-16-10(4-17-11)12(13,14)15/h4-9,18H,2-3H2,1H3/t6-,7-,8+,9-/m1/s1
InChIKeyRUJLGPLPCAJMCC-LURQLKTLSA-N
MW273.26 g/mol
LogP2.01
Rot. Bonds2

About (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane

(1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane (PubChem CID 118939899) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
PubChem CID118939899
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name(1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
SMILESC[C@H]1N[C@H]2C[C@@H]1C[C@H]2Oc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3N3O/c1-6-7-2-8(18-6)9(3-7)19-11-5-16-10(4-17-11)12(13,14)15/h4-9,18H,2-3H2,1H3/t6-,7-,8+,9-/m1/s1
InChIKeyRUJLGPLPCAJMCC-LURQLKTLSA-N
XLogP2.01
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[5-(Trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 90416346
6-[5-(Trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
CID 117631445
Tert-butyl 6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876503
tert-butyl (1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876505
Tert-butyl 3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118939893
tert-butyl (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118939895
3-Methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
CID 118939897
(1S,4R,6R)-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
CID 135305303
3-Methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde
CID 137354120
2-Methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane
CID 139504058
6-[5-(Trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carbaldehyde
CID 140307240
2-[(2S,3R)-2-methylpiperidin-3-yl]oxy-5-(trifluoromethyl)pyrazine
CID 141419453

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane (CID 118939899) is (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane is C[C@H]1N[C@H]2C[C@@H]1C[C@H]2Oc1cnc(C(F)(F)F)cn1.
What is the InChIKey of (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane?
The InChIKey is RUJLGPLPCAJMCC-LURQLKTLSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-6-7-2-8(18-6)9(3-7)19-11-5-16-10(4-17-11)12(13,14)15/h4-9,18H,2-3H2,1H3/t6-,7-,8+,9-/m1/s1.
What are the key properties of (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane?
(1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane has a molecular weight of 273.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,6R)-3-methyl-6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 118939899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).