[5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone

C20H20F3N7O2 — CID 90406182

IUPAC[5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-c2cn[nH]n2)c1
InChIInChI=1S/C20H20F3N7O2/c1-11-6-13(14-8-27-29-28-14)18(26-7-11)19(31)30-5-3-4-15(12(30)2)32-17-10-24-16(9-25-17)20(21,22)23/h6-10,12,15H,3-5H2,1-2H3,(H,27,28,29)/t12-,15+/m0/s1
InChIKeyAPKQMENHWCUSRV-SWLSCSKDSA-N
MW447.42 g/mol
LogP3.06
Rot. Bonds4

About [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone

[5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 90406182) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID90406182
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name[5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-c2cn[nH]n2)c1
InChIInChI=1S/C20H20F3N7O2/c1-11-6-13(14-8-27-29-28-14)18(26-7-11)19(31)30-5-3-4-15(12(30)2)32-17-10-24-16(9-25-17)20(21,22)23/h6-10,12,15H,3-5H2,1-2H3,(H,27,28,29)/t12-,15+/m0/s1
InChIKeyAPKQMENHWCUSRV-SWLSCSKDSA-N
XLogP3.06
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone (CID 90406182) is [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone is Cc1cnc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-c2cn[nH]n2)c1.
What is the InChIKey of [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is APKQMENHWCUSRV-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-11-6-13(14-8-27-29-28-14)18(26-7-11)19(31)30-5-3-4-15(12(30)2)32-17-10-24-16(9-25-17)20(21,22)23/h6-10,12,15H,3-5H2,1-2H3,(H,27,28,29)/t12-,15+/m0/s1.
What are the key properties of [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
[5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 447.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(2H-triazol-4-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 90406182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).