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

C20H25F3N4O — CID 126862309

IUPAC6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H25F3N4O/c1-19(2,3)16-6-7-17(28)27(25-16)13-14-8-11-26(12-9-14)18-15(20(21,22)23)5-4-10-24-18/h4-7,10,14H,8-9,11-13H2,1-3H3
InChIKeyAWCBMEAWZTZPII-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.87
Rot. Bonds3

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

6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862309) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862309
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H25F3N4O/c1-19(2,3)16-6-7-17(28)27(25-16)13-14-8-11-26(12-9-14)18-15(20(21,22)23)5-4-10-24-18/h4-7,10,14H,8-9,11-13H2,1-3H3
InChIKeyAWCBMEAWZTZPII-UHFFFAOYSA-N
XLogP3.87
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one (CID 126862309) is 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCN(c3ncccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is AWCBMEAWZTZPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-19(2,3)16-6-7-17(28)27(25-16)13-14-8-11-26(12-9-14)18-15(20(21,22)23)5-4-10-24-18/h4-7,10,14H,8-9,11-13H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 394.44 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).