[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone

C20H18F4N6O2 — CID 90404312

About [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 90404312) has the molecular formula C20H18F4N6O2 and a molecular weight of 450.40 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
• PubChem CID: 90404312
• Molecular Formula: C20H18F4N6O2
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.14
• IUPAC Name: [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
• SMILES: C[C@H]1[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-n1nccn1
• InChI: InChI=1S/C20H18F4N6O2/c1-12-15(32-17-11-25-16(10-26-17)20(22,23)24)6-3-9-29(12)19(31)13-4-2-5-14(21)18(13)30-27-7-8-28-30/h2,4-5,7-8,10-12,15H,3,6,9H2,1H3/t12-,15+/m0/s1
• InChIKey: IFUKYYWRPGGGBP-SWLSCSKDSA-N
• XLogP: 3.29
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?

The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone (CID 90404312) is [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone.

What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?

The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone is C[C@H]1[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1cccc(F)c1-n1nccn1.

What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?

The InChIKey is IFUKYYWRPGGGBP-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H18F4N6O2/c1-12-15(32-17-11-25-16(10-26-17)20(22,23)24)6-3-9-29(12)19(31)13-4-2-5-14(21)18(13)30-27-7-8-28-30/h2,4-5,7-8,10-12,15H,3,6,9H2,1H3/t12-,15+/m0/s1.

What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?

[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 450.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 90404312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).