2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C20H22ClF3N4O2 — CID 53331348

IUPAC2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1CCN(c2cnn(CC(=O)NCc3ccc(C(F)(F)F)cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O2/c1-13-6-8-27(9-7-13)16-11-26-28(19(30)18(16)21)12-17(29)25-10-14-2-4-15(5-3-14)20(22,23)24/h2-5,11,13H,6-10,12H2,1H3,(H,25,29)
InChIKeyVDVFDHYQHUMTMW-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.47
Rot. Bonds5

About 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 53331348) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID53331348
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Name2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC1CCN(c2cnn(CC(=O)NCc3ccc(C(F)(F)F)cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H22ClF3N4O2/c1-13-6-8-27(9-7-13)16-11-26-28(19(30)18(16)21)12-17(29)25-10-14-2-4-15(5-3-14)20(22,23)24/h2-5,11,13H,6-10,12H2,1H3,(H,25,29)
InChIKeyVDVFDHYQHUMTMW-UHFFFAOYSA-N
XLogP3.47
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 53331348) is 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CC1CCN(c2cnn(CC(=O)NCc3ccc(C(F)(F)F)cc3)c(=O)c2Cl)CC1.
What is the InChIKey of 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is VDVFDHYQHUMTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c1-13-6-8-27(9-7-13)16-11-26-28(19(30)18(16)21)12-17(29)25-10-14-2-4-15(5-3-14)20(22,23)24/h2-5,11,13H,6-10,12H2,1H3,(H,25,29).
What are the key properties of 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 442.87 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 53331348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).