[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C20H17F3N6O2 — CID 90442545

IUPAC[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)12-10-24-19(25-11-12)31-17-9-13-5-6-16(17)28(13)18(30)14-3-1-2-4-15(14)29-26-7-8-27-29/h1-4,7-8,10-11,13,16-17H,5-6,9H2
InChIKeyKOULIWKYUSHQGH-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.90
Rot. Bonds4

About [2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90442545) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90442545
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2
InChIInChI=1S/C20H17F3N6O2/c21-20(22,23)12-10-24-19(25-11-12)31-17-9-13-5-6-16(17)28(13)18(30)14-3-1-2-4-15(14)29-26-7-8-27-29/h1-4,7-8,10-11,13,16-17H,5-6,9H2
InChIKeyKOULIWKYUSHQGH-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
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]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90442545) is [2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Oc1ncc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is KOULIWKYUSHQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-20(22,23)12-10-24-19(25-11-12)31-17-9-13-5-6-16(17)28(13)18(30)14-3-1-2-4-15(14)29-26-7-8-27-29/h1-4,7-8,10-11,13,16-17H,5-6,9H2.
What are the key properties of [2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 430.39 g/mol, XLogP of 2.90, 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]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90442545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).