[2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C20H17F3N6O2 — CID 90412129

About [2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90412129) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-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]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• PubChem CID: 90412129
• Molecular Formula: C20H17F3N6O2
• Molecular Weight: 430.39 g/mol
• Exact Mass: 430.14
• IUPAC Name: [2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
• SMILES: O=C(c1ccccc1-n1nccn1)N1[C@@H]2CC[C@H]1[C@H](Oc1ncc(C(F)(F)F)cn1)C2
• InChI: 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/t13-,16+,17-/m1/s1
• InChIKey: KOULIWKYUSHQGH-XOKHGSTOSA-N
• XLogP: 2.90
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.39
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-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]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90412129) is [2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-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]-[(1S,2R,4R)-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]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1-n1nccn1)N1[C@@H]2CC[C@H]1[C@H](Oc1ncc(C(F)(F)F)cn1)C2.

What is the InChIKey of [2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

The InChIKey is KOULIWKYUSHQGH-XOKHGSTOSA-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/t13-,16+,17-/m1/s1.

What are the key properties of [2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone?

[2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-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]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90412129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).