2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C16H19F3N4O2 — CID 171993219

IUPAC2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1nc(CN2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)co1
InChIInChI=1S/C16H19F3N4O2/c1-11-20-13(10-25-11)9-22-6-4-12(5-7-22)8-23-15(24)3-2-14(21-23)16(17,18)19/h2-3,10,12H,4-9H2,1H3
InChIKeyPUBJEEILEOJUSG-UHFFFAOYSA-N
MW356.35 g/mol
LogP2.47
Rot. Bonds4

About 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171993219) has the molecular formula C16H19F3N4O2 and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171993219
Molecular FormulaC16H19F3N4O2
Molecular Weight356.35 g/mol
Exact Mass356.15
IUPAC Name2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCc1nc(CN2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)co1
InChIInChI=1S/C16H19F3N4O2/c1-11-20-13(10-25-11)9-22-6-4-12(5-7-22)8-23-15(24)3-2-14(21-23)16(17,18)19/h2-3,10,12H,4-9H2,1H3
InChIKeyPUBJEEILEOJUSG-UHFFFAOYSA-N
XLogP2.47
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171993219) is 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is Cc1nc(CN2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)co1.
What is the InChIKey of 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is PUBJEEILEOJUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2/c1-11-20-13(10-25-11)9-22-6-4-12(5-7-22)8-23-15(24)3-2-14(21-23)16(17,18)19/h2-3,10,12H,4-9H2,1H3.
What are the key properties of 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 356.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171993219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).