[5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C22H19F4N5O2 — CID 118939701

About [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939701) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 118939701
• Molecular Formula: C22H19F4N5O2
• Molecular Weight: 461.42 g/mol
• Exact Mass: 461.15
• IUPAC Name: [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cc(F)ccc1-n1nccn1
• InChI: InChI=1S/C22H19F4N5O2/c1-12-13-8-18(19(9-13)33-20-5-2-14(11-27-20)22(24,25)26)30(12)21(32)16-10-15(23)3-4-17(16)31-28-6-7-29-31/h2-7,10-13,18-19H,8-9H2,1H3
• InChIKey: LNULQQFSOIXQLY-UHFFFAOYSA-N
• XLogP: 3.89
• 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	461.42
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939701) is [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cc(F)ccc1-n1nccn1.

What is the InChIKey of [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is LNULQQFSOIXQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-12-13-8-18(19(9-13)33-20-5-2-14(11-27-20)22(24,25)26)30(12)21(32)16-10-15(23)3-4-17(16)31-28-6-7-29-31/h2-7,10-13,18-19H,8-9H2,1H3.

What are the key properties of [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 461.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).