3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol

C18H20F3N3O — CID 177105946

IUPAC3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CN2CCCCC2)nn1
InChIInChI=1S/C18H20F3N3O/c1-12-9-13(18(19,20)21)10-16(25)17(12)15-6-5-14(22-23-15)11-24-7-3-2-4-8-24/h5-6,9-10,25H,2-4,7-8,11H2,1H3
InChIKeyQQOQBRRNKJTLEK-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.16
Rot. Bonds3

About 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 177105946) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID177105946
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(CN2CCCCC2)nn1
InChIInChI=1S/C18H20F3N3O/c1-12-9-13(18(19,20)21)10-16(25)17(12)15-6-5-14(22-23-15)11-24-7-3-2-4-8-24/h5-6,9-10,25H,2-4,7-8,11H2,1H3
InChIKeyQQOQBRRNKJTLEK-UHFFFAOYSA-N
XLogP4.16
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-[(benzylamino)methyl]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 177105905
3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidin-2-one
CID 177105928
3-methyl-2-[6-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284533
2-[6-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 155284573
3-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpyrrolidine-2,5-dione
CID 177105871
3-methyl-2-[6-[[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284812
3-methyl-2-[6-[(thiophen-2-ylmethylamino)methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 177105941
5-[[6-[2-hydroxy-6-methyl-4-(trifluoromethyl)phenyl]pyridazin-3-yl]methylamino]-1-methylpiperidin-2-one
CID 177105930
3-methyl-2-[6-[(1-methylpyrrolidin-3-yl)amino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155319514
3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840
2-[6-[[(3S)-3-hydroxy-2-methylbutyl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 163200926
3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284642

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 177105946) is 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(CN2CCCCC2)nn1.
What is the InChIKey of 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is QQOQBRRNKJTLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-12-9-13(18(19,20)21)10-16(25)17(12)15-6-5-14(22-23-15)11-24-7-3-2-4-8-24/h5-6,9-10,25H,2-4,7-8,11H2,1H3.
What are the key properties of 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 351.37 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-(piperidin-1-ylmethyl)pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 177105946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).