[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H25N5O2 — CID 58488153

IUPAC[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccccn3)[C@@H]2C)c1
InChIInChI=1S/C22H25N5O2/c1-16-8-9-20(27-24-11-12-25-27)19(14-16)22(28)26-13-5-6-18(17(26)2)15-29-21-7-3-4-10-23-21/h3-4,7-12,14,17-18H,5-6,13,15H2,1-2H3/t17-,18-/m0/s1
InChIKeyYMUFJVXLZBNCCA-ROUUACIJSA-N
MW391.48 g/mol
LogP3.29
Rot. Bonds5

About [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 58488153) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID58488153
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccccn3)[C@@H]2C)c1
InChIInChI=1S/C22H25N5O2/c1-16-8-9-20(27-24-11-12-25-27)19(14-16)22(28)26-13-5-6-18(17(26)2)15-29-21-7-3-4-10-23-21/h3-4,7-12,14,17-18H,5-6,13,15H2,1-2H3/t17-,18-/m0/s1
InChIKeyYMUFJVXLZBNCCA-ROUUACIJSA-N
XLogP3.29
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 58488153) is [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](COc3ccccn3)[C@@H]2C)c1.
What is the InChIKey of [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is YMUFJVXLZBNCCA-ROUUACIJSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-8-9-20(27-24-11-12-25-27)19(14-16)22(28)26-13-5-6-18(17(26)2)15-29-21-7-3-4-10-23-21/h3-4,7-12,14,17-18H,5-6,13,15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 391.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 58488153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).