[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

C23H22F3N5O2 — CID 118939692

About [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118939692) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118939692
• Molecular Formula: C23H22F3N5O2
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.17
• IUPAC Name: [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
• SMILES: C[C@@H]1[C@@H]2CC[C@@H]([C@H](Oc3ccc(C(F)(F)F)cn3)C2)N1C(=O)c1ccccc1-n1nccn1
• InChI: InChI=1S/C23H22F3N5O2/c1-14-15-6-8-19(20(12-15)33-21-9-7-16(13-27-21)23(24,25)26)30(14)22(32)17-4-2-3-5-18(17)31-28-10-11-29-31/h2-5,7,9-11,13-15,19-20H,6,8,12H2,1H3/t14-,15-,19+,20-/m1/s1
• InChIKey: XLLXTYDAKGJTLX-XWYPRVOQSA-N
• XLogP: 4.14
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118939692) is [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1[C@@H]2CC[C@@H]([C@H](Oc3ccc(C(F)(F)F)cn3)C2)N1C(=O)c1ccccc1-n1nccn1.

What is the InChIKey of [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is XLLXTYDAKGJTLX-XWYPRVOQSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-14-15-6-8-19(20(12-15)33-21-9-7-16(13-27-21)23(24,25)26)30(14)22(32)17-4-2-3-5-18(17)31-28-10-11-29-31/h2-5,7,9-11,13-15,19-20H,6,8,12H2,1H3/t14-,15-,19+,20-/m1/s1.

What are the key properties of [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?

[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 457.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118939692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).