(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C17H24F3N3O3 — CID 171557809

IUPAC(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCCCC1
InChIInChI=1S/C17H24F3N3O3/c18-17(19,20)13-5-4-6-14(22-13)21-11-10-26-12(16(25)15(11)24)9-23-7-2-1-3-8-23/h4-6,11-12,15-16,24-25H,1-3,7-10H2,(H,21,22)/t11-,12+,15+,16-/m0/s1
InChIKeyCMYZDZILPGDHDL-OJDYBEQGSA-N
MW375.39 g/mol
LogP1.49
Rot. Bonds4

About (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 171557809) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID171557809
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCCCC1
InChIInChI=1S/C17H24F3N3O3/c18-17(19,20)13-5-4-6-14(22-13)21-11-10-26-12(16(25)15(11)24)9-23-7-2-1-3-8-23/h4-6,11-12,15-16,24-25H,1-3,7-10H2,(H,21,22)/t11-,12+,15+,16-/m0/s1
InChIKeyCMYZDZILPGDHDL-OJDYBEQGSA-N
XLogP1.49
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 171557809) is (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCCCC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is CMYZDZILPGDHDL-OJDYBEQGSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c18-17(19,20)13-5-4-6-14(22-13)21-11-10-26-12(16(25)15(11)24)9-23-7-2-1-3-8-23/h4-6,11-12,15-16,24-25H,1-3,7-10H2,(H,21,22)/t11-,12+,15+,16-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 375.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).