2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one

C15H23F3N4O — CID 30936374

IUPAC2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
SMILESC[C@@H](CC(F)(F)F)NCC1CCN(c2cnn(C)c(=O)c2)CC1
InChIInChI=1S/C15H23F3N4O/c1-11(8-15(16,17)18)19-9-12-3-5-22(6-4-12)13-7-14(23)21(2)20-10-13/h7,10-12,19H,3-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyAQIAJWSWKVTZQO-NSHDSACASA-N
MW332.37 g/mol
LogP1.93
Rot. Bonds5

About 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one

2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one (PubChem CID 30936374) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
PubChem CID30936374
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
SMILESC[C@@H](CC(F)(F)F)NCC1CCN(c2cnn(C)c(=O)c2)CC1
InChIInChI=1S/C15H23F3N4O/c1-11(8-15(16,17)18)19-9-12-3-5-22(6-4-12)13-7-14(23)21(2)20-10-13/h7,10-12,19H,3-6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyAQIAJWSWKVTZQO-NSHDSACASA-N
XLogP1.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one with MolForge

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Related Compounds

N-(3-methylbutyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxamide
CID 53202012
1-(6-oxo-1H-pyridazin-4-yl)-N-pentan-3-ylpiperidine-4-carboxamide
CID 53202016
N-(2-methylpropyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxamide
CID 53202052
N-(3-methylbutyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
CID 53202079
N-cyclopropyl-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
CID 53202100
N-(3-methylbutyl)-1-(6-oxo-1-propylpyridazin-4-yl)piperidine-4-carboxamide
CID 53202143
1-(6-oxo-1-propylpyridazin-4-yl)-N-pentan-3-ylpiperidine-4-carboxamide
CID 53202148
N-methyl-1-(6-oxo-1-propylpyridazin-4-yl)piperidine-4-carboxamide
CID 53202150
N-cyclopentyl-1-(6-oxo-1-propylpyridazin-4-yl)piperidine-4-carboxamide
CID 53202166
N-cyclopropyl-1-(6-oxo-1-propylpyridazin-4-yl)piperidine-4-carboxamide
CID 53202178
N-(2-Methylpropyl)-1-(6-oxo-1-propyl-1,6-dihydropyridazin-4-YL)piperidine-4-carboxamide
CID 53202197
N-butyl-1-(6-oxo-1-propylpyridazin-4-yl)piperidine-4-carboxamide
CID 53202213

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one (CID 30936374) is 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one is C[C@@H](CC(F)(F)F)NCC1CCN(c2cnn(C)c(=O)c2)CC1.
What is the InChIKey of 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one?
The InChIKey is AQIAJWSWKVTZQO-NSHDSACASA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-11(8-15(16,17)18)19-9-12-3-5-22(6-4-12)13-7-14(23)21(2)20-10-13/h7,10-12,19H,3-6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one?
2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one has a molecular weight of 332.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 30936374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).