[4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone

C20H18F4N4O — CID 118489410

IUPAC[4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCc1ccc2nnc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)F)CC3)n2c1
InChIInChI=1S/C20H18F4N4O/c1-11-2-3-16-25-26-19(28(16)10-11)20(29)27-6-4-12(5-7-27)14-8-13(21)9-15(22)17(14)18(23)24/h2-3,8-10,12,18H,4-7H2,1H3
InChIKeyBICCCAQLSMRLBN-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.27
Rot. Bonds3

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

[4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (PubChem CID 118489410) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
PubChem CID118489410
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name[4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
SMILESCc1ccc2nnc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)F)CC3)n2c1
InChIInChI=1S/C20H18F4N4O/c1-11-2-3-16-25-26-19(28(16)10-11)20(29)27-6-4-12(5-7-27)14-8-13(21)9-15(22)17(14)18(23)24/h2-3,8-10,12,18H,4-7H2,1H3
InChIKeyBICCCAQLSMRLBN-UHFFFAOYSA-N
XLogP4.27
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The IUPAC name of [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone (CID 118489410) is [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone.
What is the SMILES notation for [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The canonical SMILES for [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is Cc1ccc2nnc(C(=O)N3CCC(c4cc(F)cc(F)c4C(F)F)CC3)n2c1.
What is the InChIKey of [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
The InChIKey is BICCCAQLSMRLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c1-11-2-3-16-25-26-19(28(16)10-11)20(29)27-6-4-12(5-7-27)14-8-13(21)9-15(22)17(14)18(23)24/h2-3,8-10,12,18H,4-7H2,1H3.
What are the key properties of [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone?
[4-[2-(difluoromethyl)-3,5-difluorophenyl]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 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(difluoromethyl)-3,5-difluorophenyl]piperidin-1-yl]-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone is sourced from PubChem (CID 118489410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).