4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one

C18H20BrF3N4O — CID 133303669

IUPAC4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one
SMILESCn1ncc(NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(Br)c1=O
InChIInChI=1S/C18H20BrF3N4O/c1-25-17(27)16(19)15(10-23-25)24-14-5-7-26(8-6-14)11-12-3-2-4-13(9-12)18(20,21)22/h2-4,9-10,14,24H,5-8,11H2,1H3
InChIKeyWIKSVRDMIDMNQV-UHFFFAOYSA-N
MW445.28 g/mol
LogP3.64
Rot. Bonds4

About 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one

4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one (PubChem CID 133303669) has the molecular formula C18H20BrF3N4O and a molecular weight of 445.28 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one
PubChem CID133303669
Molecular FormulaC18H20BrF3N4O
Molecular Weight445.28 g/mol
Exact Mass444.08
IUPAC Name4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one
SMILESCn1ncc(NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(Br)c1=O
InChIInChI=1S/C18H20BrF3N4O/c1-25-17(27)16(19)15(10-23-25)24-14-5-7-26(8-6-14)11-12-3-2-4-13(9-12)18(20,21)22/h2-4,9-10,14,24H,5-8,11H2,1H3
InChIKeyWIKSVRDMIDMNQV-UHFFFAOYSA-N
XLogP3.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one (CID 133303669) is 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one is Cn1ncc(NC2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one?
The InChIKey is WIKSVRDMIDMNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N4O/c1-25-17(27)16(19)15(10-23-25)24-14-5-7-26(8-6-14)11-12-3-2-4-13(9-12)18(20,21)22/h2-4,9-10,14,24H,5-8,11H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one?
4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one has a molecular weight of 445.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one is sourced from PubChem (CID 133303669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).