2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one

C20H24F3N5O2 — CID 50916357

IUPAC2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one
SMILESCn1nccc(NCC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)c1=O
InChIInChI=1S/C20H24F3N5O2/c1-27-19(30)17(6-9-26-27)25-13-18(29)28-10-7-14(8-11-28)12-24-16-5-3-2-4-15(16)20(21,22)23/h2-6,9,14,24-25H,7-8,10-13H2,1H3
InChIKeyYZCBCJMVTZCCPH-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.56
Rot. Bonds6

About 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one

2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one (PubChem CID 50916357) has the molecular formula C20H24F3N5O2 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one
PubChem CID50916357
Molecular FormulaC20H24F3N5O2
Molecular Weight423.44 g/mol
Exact Mass423.19
IUPAC Name2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one
SMILESCn1nccc(NCC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)c1=O
InChIInChI=1S/C20H24F3N5O2/c1-27-19(30)17(6-9-26-27)25-13-18(29)28-10-7-14(8-11-28)12-24-16-5-3-2-4-15(16)20(21,22)23/h2-6,9,14,24-25H,7-8,10-13H2,1H3
InChIKeyYZCBCJMVTZCCPH-UHFFFAOYSA-N
XLogP2.56
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one?
The IUPAC name of 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one (CID 50916357) is 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one.
What is the SMILES notation for 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one?
The canonical SMILES for 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one is Cn1nccc(NCC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)c1=O.
What is the InChIKey of 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one?
The InChIKey is YZCBCJMVTZCCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O2/c1-27-19(30)17(6-9-26-27)25-13-18(29)28-10-7-14(8-11-28)12-24-16-5-3-2-4-15(16)20(21,22)23/h2-6,9,14,24-25H,7-8,10-13H2,1H3.
What are the key properties of 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one?
2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one has a molecular weight of 423.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-oxo-2-[4-[[2-(trifluoromethyl)anilino]methyl]piperidin-1-yl]ethyl]amino]pyridazin-3-one is sourced from PubChem (CID 50916357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).