(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

C12H15F3N2O4 — CID 165180228

IUPAC(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2ncccc2C(F)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)6-2-1-3-16-11(6)17-7-5-21-8(4-18)10(20)9(7)19/h1-3,7-10,18-20H,4-5H2,(H,16,17)/t7-,8+,9+,10-/m0/s1
InChIKeyKMXNGSLHBDZGCY-JLIMGVALSA-N
MW308.26 g/mol
LogP-0.01
Rot. Bonds3

About (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (PubChem CID 165180228) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
PubChem CID165180228
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
SMILESOC[C@H]1OC[C@H](Nc2ncccc2C(F)(F)F)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)6-2-1-3-16-11(6)17-7-5-21-8(4-18)10(20)9(7)19/h1-3,7-10,18-20H,4-5H2,(H,16,17)/t7-,8+,9+,10-/m0/s1
InChIKeyKMXNGSLHBDZGCY-JLIMGVALSA-N
XLogP-0.01
TPSA94.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol (CID 165180228) is (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is OC[C@H]1OC[C@H](Nc2ncccc2C(F)(F)F)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
The InChIKey is KMXNGSLHBDZGCY-JLIMGVALSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)6-2-1-3-16-11(6)17-7-5-21-8(4-18)10(20)9(7)19/h1-3,7-10,18-20H,4-5H2,(H,16,17)/t7-,8+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol has a molecular weight of 308.26 g/mol, XLogP of -0.01, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol is sourced from PubChem (CID 165180228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).