1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

C15H22F3N5O — CID 56780017

IUPAC1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESCN(c1cccnn1)C1CCN(C(=O)CCNCC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N5O/c1-22(13-3-2-7-20-21-13)12-5-9-23(10-6-12)14(24)4-8-19-11-15(16,17)18/h2-3,7,12,19H,4-6,8-11H2,1H3
InChIKeyGSSGTAVTWGJQQD-UHFFFAOYSA-N
MW345.37 g/mol
LogP1.45
Rot. Bonds6

About 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one

1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (PubChem CID 56780017) has the molecular formula C15H22F3N5O and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
PubChem CID56780017
Molecular FormulaC15H22F3N5O
Molecular Weight345.37 g/mol
Exact Mass345.18
IUPAC Name1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
SMILESCN(c1cccnn1)C1CCN(C(=O)CCNCC(F)(F)F)CC1
InChIInChI=1S/C15H22F3N5O/c1-22(13-3-2-7-20-21-13)12-5-9-23(10-6-12)14(24)4-8-19-11-15(16,17)18/h2-3,7,12,19H,4-6,8-11H2,1H3
InChIKeyGSSGTAVTWGJQQD-UHFFFAOYSA-N
XLogP1.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 86905185
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]propan-1-one
CID 86905172
[(2R)-2,3-dihydro-1-benzofuran-2-yl]-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methanone
CID 95324469
[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 86893698
N-(3-cyanophenyl)-4-[methyl(pyridazin-3-yl)amino]piperidine-1-carboxamide
CID 84599104
(2R)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95342467
(2S)-3-methyl-1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95342466
N-methyl-N-[1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidin-4-yl]pyridazin-3-amine
CID 133372358
1-(4-fluoro-2-methylphenyl)-2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]ethanol
CID 111565070
3-[methyl(pyridazin-3-yl)amino]cyclobutan-1-ol
CID 126991879
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]acetamide
CID 71878529
4-(methylamino)-1-[4-(pyridazin-3-ylamino)piperidin-1-yl]butan-1-one
CID 119879728

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The IUPAC name of 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one (CID 56780017) is 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one.
What is the SMILES notation for 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The canonical SMILES for 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is CN(c1cccnn1)C1CCN(C(=O)CCNCC(F)(F)F)CC1.
What is the InChIKey of 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
The InChIKey is GSSGTAVTWGJQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O/c1-22(13-3-2-7-20-21-13)12-5-9-23(10-6-12)14(24)4-8-19-11-15(16,17)18/h2-3,7,12,19H,4-6,8-11H2,1H3.
What are the key properties of 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one?
1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one has a molecular weight of 345.37 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one is sourced from PubChem (CID 56780017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).