[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone

C21H21F3N6O2 — CID 90405156

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C21H21F3N6O2/c1-13-5-7-16(30-26-9-10-27-30)19(28-13)20(31)29-11-3-4-17(14(29)2)32-18-8-6-15(12-25-18)21(22,23)24/h5-10,12,14,17H,3-4,11H2,1-2H3/t14-,17+/m0/s1
InChIKeyDRWCBUCUCHOVIY-WMLDXEAASA-N
MW446.43 g/mol
LogP3.46
Rot. Bonds4

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 90405156) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
PubChem CID90405156
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
InChIInChI=1S/C21H21F3N6O2/c1-13-5-7-16(30-26-9-10-27-30)19(28-13)20(31)29-11-3-4-17(14(29)2)32-18-8-6-15(12-25-18)21(22,23)24/h5-10,12,14,17H,3-4,11H2,1-2H3/t14-,17+/m0/s1
InChIKeyDRWCBUCUCHOVIY-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 [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 90405156) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is DRWCBUCUCHOVIY-WMLDXEAASA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-13-5-7-16(30-26-9-10-27-30)19(28-13)20(31)29-11-3-4-17(14(29)2)32-18-8-6-15(12-25-18)21(22,23)24/h5-10,12,14,17H,3-4,11H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-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 [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 90405156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).