(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C21H21F3N4O2 — CID 118489406

IUPAC(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCOc1ccc2nnc(C(=O)N3CCC(c4cc(C)cc(C(F)(F)F)c4)CC3)n2c1
InChIInChI=1S/C21H21F3N4O2/c1-13-9-15(11-16(10-13)21(22,23)24)14-5-7-27(8-6-14)20(29)19-26-25-18-4-3-17(30-2)12-28(18)19/h3-4,9-12,14H,5-8H2,1-2H3
InChIKeyLZXDLWINFXPFLD-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.08
Rot. Bonds3

About (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 118489406) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID118489406
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCOc1ccc2nnc(C(=O)N3CCC(c4cc(C)cc(C(F)(F)F)c4)CC3)n2c1
InChIInChI=1S/C21H21F3N4O2/c1-13-9-15(11-16(10-13)21(22,23)24)14-5-7-27(8-6-14)20(29)19-26-25-18-4-3-17(30-2)12-28(18)19/h3-4,9-12,14H,5-8H2,1-2H3
InChIKeyLZXDLWINFXPFLD-UHFFFAOYSA-N
XLogP4.08
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 118489406) is (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is COc1ccc2nnc(C(=O)N3CCC(c4cc(C)cc(C(F)(F)F)c4)CC3)n2c1.
What is the InChIKey of (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is LZXDLWINFXPFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13-9-15(11-16(10-13)21(22,23)24)14-5-7-27(8-6-14)20(29)19-26-25-18-4-3-17(30-2)12-28(18)19/h3-4,9-12,14H,5-8H2,1-2H3.
What are the key properties of (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 418.42 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[3-methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 118489406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).