[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C23H21F4N5O3 — CID 118940716

About [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 118940716) has the molecular formula C23H21F4N5O3 and a molecular weight of 491.45 g/mol. Its IUPAC name is [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 118940716
• Molecular Formula: C23H21F4N5O3
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.16
• IUPAC Name: [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: O=C(c1c(F)cccc1-n1nccn1)N1C(CO)C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
• InChI: InChI=1S/C23H21F4N5O3/c24-15-2-1-3-17(32-29-8-9-30-32)21(15)22(34)31-16-6-4-13(18(31)12-33)10-19(16)35-20-7-5-14(11-28-20)23(25,26)27/h1-3,5,7-9,11,13,16,18-19,33H,4,6,10,12H2
• InChIKey: TVIZSNXKIFINHJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The IUPAC name of [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 118940716) is [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

What is the SMILES notation for [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The canonical SMILES for [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1c(F)cccc1-n1nccn1)N1C(CO)C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2.

What is the InChIKey of [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

The InChIKey is TVIZSNXKIFINHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O3/c24-15-2-1-3-17(32-29-8-9-30-32)21(15)22(34)31-16-6-4-13(18(31)12-33)10-19(16)35-20-7-5-14(11-28-20)23(25,26)27/h1-3,5,7-9,11,13,16,18-19,33H,4,6,10,12H2.

What are the key properties of [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?

[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 491.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-6-(triazol-2-yl)phenyl]-[3-(hydroxymethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 118940716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).