3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol

C18H20F3N3O2 — CID 155284734

IUPAC3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(O[C@H]2CCCN(C)C2)nn1
InChIInChI=1S/C18H20F3N3O2/c1-11-8-12(18(19,20)21)9-15(25)17(11)14-5-6-16(23-22-14)26-13-4-3-7-24(2)10-13/h5-6,8-9,13,25H,3-4,7,10H2,1-2H3/t13-/m0/s1
InChIKeyBYEFJFLGVSOGDU-ZDUSSCGKSA-N
MW367.37 g/mol
LogP3.65
Rot. Bonds3

About 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284734) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284734
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(O[C@H]2CCCN(C)C2)nn1
InChIInChI=1S/C18H20F3N3O2/c1-11-8-12(18(19,20)21)9-15(25)17(11)14-5-6-16(23-22-14)26-13-4-3-7-24(2)10-13/h5-6,8-9,13,25H,3-4,7,10H2,1-2H3/t13-/m0/s1
InChIKeyBYEFJFLGVSOGDU-ZDUSSCGKSA-N
XLogP3.65
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284734) is 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(O[C@H]2CCCN(C)C2)nn1.
What is the InChIKey of 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is BYEFJFLGVSOGDU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-11-8-12(18(19,20)21)9-15(25)17(11)14-5-6-16(23-22-14)26-13-4-3-7-24(2)10-13/h5-6,8-9,13,25H,3-4,7,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 367.37 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[(3S)-1-methylpiperidin-3-yl]oxypyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).