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

C21H21F3N6O2 — CID 90405395

IUPAC[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C21H21F3N6O2/c1-13-5-6-15(16(10-13)30-27-7-8-28-30)20(31)29-9-3-4-17(14(29)2)32-19-12-25-18(11-26-19)21(22,23)24/h5-8,10-12,14,17H,3-4,9H2,1-2H3/t14-,17+/m0/s1
InChIKeyUDVCQFHKJXMPAW-WMLDXEAASA-N
MW446.43 g/mol
LogP3.46
Rot. Bonds4

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

[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 90405395) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID90405395
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C21H21F3N6O2/c1-13-5-6-15(16(10-13)30-27-7-8-28-30)20(31)29-9-3-4-17(14(29)2)32-19-12-25-18(11-26-19)21(22,23)24/h5-8,10-12,14,17H,3-4,9H2,1-2H3/t14-,17+/m0/s1
InChIKeyUDVCQFHKJXMPAW-WMLDXEAASA-N
XLogP3.46
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone (CID 90405395) is [4-methyl-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 [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](Oc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.
What is the InChIKey of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is UDVCQFHKJXMPAW-WMLDXEAASA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-13-5-6-15(16(10-13)30-27-7-8-28-30)20(31)29-9-3-4-17(14(29)2)32-19-12-25-18(11-26-19)21(22,23)24/h5-8,10-12,14,17H,3-4,9H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone?
[4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 446.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 90405395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).