[2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C20H17F3N6O2 — CID 86271691

IUPAC[2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)17-9-25-18(10-24-17)31-16-8-12-7-15(16)28(11-12)19(30)13-3-1-2-4-14(13)29-26-5-6-27-29/h1-6,9-10,12,15-16H,7-8,11H2
InChIKeyCWZJPIYFFDDMCP-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.76
Rot. Bonds4

About [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 86271691) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID86271691
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name[2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)17-9-25-18(10-24-17)31-16-8-12-7-15(16)28(11-12)19(30)13-3-1-2-4-14(13)29-26-5-6-27-29/h1-6,9-10,12,15-16H,7-8,11H2
InChIKeyCWZJPIYFFDDMCP-UHFFFAOYSA-N
XLogP2.76
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 86271691) is [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is O=C(c1ccccc1-n1nccn1)N1CC2CC(Oc3cnc(C(F)(F)F)cn3)C1C2.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is CWZJPIYFFDDMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-20(22,23)17-9-25-18(10-24-17)31-16-8-12-7-15(16)28(11-12)19(30)13-3-1-2-4-14(13)29-26-5-6-27-29/h1-6,9-10,12,15-16H,7-8,11H2.
What are the key properties of [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 430.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)phenyl]-[6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 86271691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).