2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol

C20H24F3N3O2 — CID 169066771

IUPAC2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc(C(O)C2CCCN(C)C2)c1C
InChIInChI=1S/C20H24F3N3O2/c1-11-12(2)18(19(28)13-5-4-8-26(3)10-13)25-24-17(11)15-7-6-14(9-16(15)27)20(21,22)23/h6-7,9,13,19,27-28H,4-5,8,10H2,1-3H3
InChIKeySGTJTIVKJCSWCV-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.86
Rot. Bonds3

About 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 169066771) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID169066771
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc(C(O)C2CCCN(C)C2)c1C
InChIInChI=1S/C20H24F3N3O2/c1-11-12(2)18(19(28)13-5-4-8-26(3)10-13)25-24-17(11)15-7-6-14(9-16(15)27)20(21,22)23/h6-7,9,13,19,27-28H,4-5,8,10H2,1-3H3
InChIKeySGTJTIVKJCSWCV-UHFFFAOYSA-N
XLogP3.86
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 169066771) is 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1c(-c2ccc(C(F)(F)F)cc2O)nnc(C(O)C2CCCN(C)C2)c1C.
What is the InChIKey of 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SGTJTIVKJCSWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-11-12(2)18(19(28)13-5-4-8-26(3)10-13)25-24-17(11)15-7-6-14(9-16(15)27)20(21,22)23/h6-7,9,13,19,27-28H,4-5,8,10H2,1-3H3.
What are the key properties of 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 395.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[hydroxy-(1-methylpiperidin-3-yl)methyl]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 169066771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).