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

C21H21F3N6O2 — CID 90405337

IUPAC[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C21H21F3N6O2/c1-13-10-16(30-27-7-8-28-30)19(26-11-13)20(31)29-9-3-4-17(14(29)2)32-18-6-5-15(12-25-18)21(22,23)24/h5-8,10-12,14,17H,3-4,9H2,1-2H3/t14-,17+/m0/s1
InChIKeyYMMFIXZKKPCYLT-WMLDXEAASA-N
MW446.43 g/mol
LogP3.46
Rot. Bonds4

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

[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 90405337) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is [5-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[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
PubChem CID90405337
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name[5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
SMILESCc1cnc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1
InChIInChI=1S/C21H21F3N6O2/c1-13-10-16(30-27-7-8-28-30)19(26-11-13)20(31)29-9-3-4-17(14(29)2)32-18-6-5-15(12-25-18)21(22,23)24/h5-8,10-12,14,17H,3-4,9H2,1-2H3/t14-,17+/m0/s1
InChIKeyYMMFIXZKKPCYLT-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 [5-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 [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 90405337) is [5-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 [5-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 [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is Cc1cnc(C(=O)N2CCC[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1.
What is the InChIKey of [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is YMMFIXZKKPCYLT-WMLDXEAASA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-13-10-16(30-27-7-8-28-30)19(26-11-13)20(31)29-9-3-4-17(14(29)2)32-18-6-5-15(12-25-18)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 [5-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[5-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 [5-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 90405337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).