(3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

C15H15F3N4O3 — CID 178008052

IUPAC(3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(c2cccnn2)C[C@@H]1O
InChIInChI=1S/C15H15F3N4O3/c16-15(17,18)11-3-1-5-13(20-11)25-10-8-22(7-9(23)14(10)24)12-4-2-6-19-21-12/h1-6,9-10,14,23-24H,7-8H2/t9-,10-,14-/m0/s1
InChIKeyATRJZBLGAPALFB-BHDSKKPTSA-N
MW356.30 g/mol
LogP0.88
Rot. Bonds3

About (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol

(3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (PubChem CID 178008052) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
PubChem CID178008052
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name(3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
SMILESO[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(c2cccnn2)C[C@@H]1O
InChIInChI=1S/C15H15F3N4O3/c16-15(17,18)11-3-1-5-13(20-11)25-10-8-22(7-9(23)14(10)24)12-4-2-6-19-21-12/h1-6,9-10,14,23-24H,7-8H2/t9-,10-,14-/m0/s1
InChIKeyATRJZBLGAPALFB-BHDSKKPTSA-N
XLogP0.88
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The IUPAC name of (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol (CID 178008052) is (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The canonical SMILES for (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is O[C@@H]1[C@@H](Oc2cccc(C(F)(F)F)n2)CN(c2cccnn2)C[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
The InChIKey is ATRJZBLGAPALFB-BHDSKKPTSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c16-15(17,18)11-3-1-5-13(20-11)25-10-8-22(7-9(23)14(10)24)12-4-2-6-19-21-12/h1-6,9-10,14,23-24H,7-8H2/t9-,10-,14-/m0/s1.
What are the key properties of (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol?
(3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol has a molecular weight of 356.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-1-pyridazin-3-yl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol is sourced from PubChem (CID 178008052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).