2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C18H23F3N4O2 — CID 171994193

IUPAC2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)c1ocnc1CN1CCC(Cn2nc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C18H23F3N4O2/c1-12(2)17-14(22-11-27-17)10-24-7-5-13(6-8-24)9-25-16(26)4-3-15(23-25)18(19,20)21/h3-4,11-13H,5-10H2,1-2H3
InChIKeyACNJTUHPNXQJJE-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.29
Rot. Bonds5

About 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171994193) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171994193
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)c1ocnc1CN1CCC(Cn2nc(C(F)(F)F)ccc2=O)CC1
InChIInChI=1S/C18H23F3N4O2/c1-12(2)17-14(22-11-27-17)10-24-7-5-13(6-8-24)9-25-16(26)4-3-15(23-25)18(19,20)21/h3-4,11-13H,5-10H2,1-2H3
InChIKeyACNJTUHPNXQJJE-UHFFFAOYSA-N
XLogP3.29
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171994193) is 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is CC(C)c1ocnc1CN1CCC(Cn2nc(C(F)(F)F)ccc2=O)CC1.
What is the InChIKey of 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is ACNJTUHPNXQJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-12(2)17-14(22-11-27-17)10-24-7-5-13(6-8-24)9-25-16(26)4-3-15(23-25)18(19,20)21/h3-4,11-13H,5-10H2,1-2H3.
What are the key properties of 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 384.40 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 2-[[1-[(5-propan-2-yl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171994193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).