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

C20H18F4N4O — CID 118489188

IUPAC[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCc1ccc2nnc(C(=O)N3CCC(c4c(F)cccc4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C20H18F4N4O/c1-12-5-6-16-25-26-18(28(16)11-12)19(29)27-9-7-13(8-10-27)17-14(20(22,23)24)3-2-4-15(17)21/h2-6,11,13H,7-10H2,1H3
InChIKeyYAFQRXBMHIIGQE-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.22
Rot. Bonds2

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

[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (PubChem CID 118489188) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
PubChem CID118489188
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCc1ccc2nnc(C(=O)N3CCC(c4c(F)cccc4C(F)(F)F)CC3)n2c1
InChIInChI=1S/C20H18F4N4O/c1-12-5-6-16-25-26-18(28(16)11-12)19(29)27-9-7-13(8-10-27)17-14(20(22,23)24)3-2-4-15(17)21/h2-6,11,13H,7-10H2,1H3
InChIKeyYAFQRXBMHIIGQE-UHFFFAOYSA-N
XLogP4.22
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The IUPAC name of [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (CID 118489188) is [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The canonical SMILES for [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is Cc1ccc2nnc(C(=O)N3CCC(c4c(F)cccc4C(F)(F)F)CC3)n2c1.
What is the InChIKey of [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The InChIKey is YAFQRXBMHIIGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-12-5-6-16-25-26-18(28(16)11-12)19(29)27-9-7-13(8-10-27)17-14(20(22,23)24)3-2-4-15(17)21/h2-6,11,13H,7-10H2,1H3.
What are the key properties of [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
[4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone has a molecular weight of 406.38 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-6-(trifluoromethyl)phenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is sourced from PubChem (CID 118489188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).