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

C20H19F3N6O2 — CID 90404530

IUPAC[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H19F3N6O2/c1-13-16(31-18-12-24-17(11-25-18)20(21,22)23)7-4-10-28(13)19(30)14-5-2-3-6-15(14)29-26-8-9-27-29/h2-3,5-6,8-9,11-13,16H,4,7,10H2,1H3/t13-,16+/m0/s1
InChIKeyAFKOCZBBWOZKGZ-XJKSGUPXSA-N
MW432.41 g/mol
LogP3.15
Rot. Bonds4

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

[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90404530) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90404530
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@H]1[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H19F3N6O2/c1-13-16(31-18-12-24-17(11-25-18)20(21,22)23)7-4-10-28(13)19(30)14-5-2-3-6-15(14)29-26-8-9-27-29/h2-3,5-6,8-9,11-13,16H,4,7,10H2,1H3/t13-,16+/m0/s1
InChIKeyAFKOCZBBWOZKGZ-XJKSGUPXSA-N
XLogP3.15
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90404530) is [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@H]1[C@H](Oc2cnc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AFKOCZBBWOZKGZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-13-16(31-18-12-24-17(11-25-18)20(21,22)23)7-4-10-28(13)19(30)14-5-2-3-6-15(14)29-26-8-9-27-29/h2-3,5-6,8-9,11-13,16H,4,7,10H2,1H3/t13-,16+/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 432.41 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90404530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).