5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

C20H24F3N5O — CID 154825958

IUPAC5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(C)C1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H24F3N5O/c1-26(2)14-6-8-27(9-7-14)16-5-3-4-13-11-28(12-15(13)16)17-10-24-25-19(29)18(17)20(21,22)23/h3-5,10,14,18H,6-9,11-12H2,1-2H3
InChIKeyFKYWLAUJLHDDRY-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.54
Rot. Bonds3

About 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one

5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825958) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825958
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESCN(C)C1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1
InChIInChI=1S/C20H24F3N5O/c1-26(2)14-6-8-27(9-7-14)16-5-3-4-13-11-28(12-15(13)16)17-10-24-25-19(29)18(17)20(21,22)23/h3-5,10,14,18H,6-9,11-12H2,1-2H3
InChIKeyFKYWLAUJLHDDRY-UHFFFAOYSA-N
XLogP3.54
TPSA51.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one with MolForge

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Related Compounds

1-[2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one
CID 12362471
US10550105, Example 26
CID 154825694
US10550105, Example 178
CID 154825856
US10550105, Example 179
CID 154825857
US10550105, Example 215
CID 154825892
US10550105, Example 270
CID 154825947
US10550105, Example 282
CID 154825959
US10550105, Example 284
CID 154825961
US10550105, Example 285
CID 154825962
US10550105, Example 294
CID 154825969
US10550105, Example 295
CID 154825970
US10550105, Example 296
CID 154825971

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825958) is 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is CN(C)C1CCN(c2cccc3c2CN(C2=CN=NC(=O)C2C(F)(F)F)C3)CC1.
What is the InChIKey of 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is FKYWLAUJLHDDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-26(2)14-6-8-27(9-7-14)16-5-3-4-13-11-28(12-15(13)16)17-10-24-25-19(29)18(17)20(21,22)23/h3-5,10,14,18H,6-9,11-12H2,1-2H3.
What are the key properties of 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 407.44 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(dimethylamino)piperidin-1-yl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).