2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride

C21H28ClF3N4O — CID 137197128

IUPAC2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride
SMILESCN(c1ccc(-c2cc(C(F)(F)F)ccc2O)nn1)C1CC(C)(C)NC(C)(C)C1.Cl
InChIInChI=1S/C21H27F3N4O.ClH/c1-19(2)11-14(12-20(3,4)27-19)28(5)18-9-7-16(25-26-18)15-10-13(21(22,23)24)6-8-17(15)29;/h6-10,14,27,29H,11-12H2,1-5H3;1H
InChIKeyPAZBJKYQEXRFLQ-UHFFFAOYSA-N
MW444.93 g/mol
LogP5.04
Rot. Bonds3

About 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride

2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride (PubChem CID 137197128) has the molecular formula C21H28ClF3N4O and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride
PubChem CID137197128
Molecular FormulaC21H28ClF3N4O
Molecular Weight444.93 g/mol
Exact Mass444.19
IUPAC Name2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride
SMILESCN(c1ccc(-c2cc(C(F)(F)F)ccc2O)nn1)C1CC(C)(C)NC(C)(C)C1.Cl
InChIInChI=1S/C21H27F3N4O.ClH/c1-19(2)11-14(12-20(3,4)27-19)28(5)18-9-7-16(25-26-18)15-10-13(21(22,23)24)6-8-17(15)29;/h6-10,14,27,29H,11-12H2,1-5H3;1H
InChIKeyPAZBJKYQEXRFLQ-UHFFFAOYSA-N
XLogP5.04
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.93
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride?
The IUPAC name of 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride (CID 137197128) is 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride?
The canonical SMILES for 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride is CN(c1ccc(-c2cc(C(F)(F)F)ccc2O)nn1)C1CC(C)(C)NC(C)(C)C1.Cl.
What is the InChIKey of 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride?
The InChIKey is PAZBJKYQEXRFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O.ClH/c1-19(2)11-14(12-20(3,4)27-19)28(5)18-9-7-16(25-26-18)15-10-13(21(22,23)24)6-8-17(15)29;/h6-10,14,27,29H,11-12H2,1-5H3;1H.
What are the key properties of 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride?
2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride has a molecular weight of 444.93 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-4-(trifluoromethyl)phenol;hydrochloride is sourced from PubChem (CID 137197128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).