6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one

C19H24F3N5O — CID 126862378

IUPAC6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3cc(C(F)(F)F)ncn3)CC2)n1
InChIInChI=1S/C19H24F3N5O/c1-18(2,3)14-4-5-17(28)27(25-14)11-13-6-8-26(9-7-13)16-10-15(19(20,21)22)23-12-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyLDXKPFYZBIUBJD-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.27
Rot. Bonds3

About 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862378) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862378
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3cc(C(F)(F)F)ncn3)CC2)n1
InChIInChI=1S/C19H24F3N5O/c1-18(2,3)14-4-5-17(28)27(25-14)11-13-6-8-26(9-7-13)16-10-15(19(20,21)22)23-12-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyLDXKPFYZBIUBJD-UHFFFAOYSA-N
XLogP3.27
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one (CID 126862378) is 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(c3cc(C(F)(F)F)ncn3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is LDXKPFYZBIUBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-18(2,3)14-4-5-17(28)27(25-14)11-13-6-8-26(9-7-13)16-10-15(19(20,21)22)23-12-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 395.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).