(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol

C15H20F3NO5 — CID 11660327

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](NCc2ccc(C(F)(F)F)cc2)[C@H]1O
InChIInChI=1S/C15H20F3NO5/c1-23-14-13(22)11(12(21)10(7-20)24-14)19-6-8-2-4-9(5-3-8)15(16,17)18/h2-5,10-14,19-22H,6-7H2,1H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyNNENUDHENMAAAX-ITGHMWBKSA-N
MW351.32 g/mol
LogP0.25
Rot. Bonds5

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol (PubChem CID 11660327) has the molecular formula C15H20F3NO5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol
PubChem CID11660327
Molecular FormulaC15H20F3NO5
Molecular Weight351.32 g/mol
Exact Mass351.13
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol
SMILESCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](NCc2ccc(C(F)(F)F)cc2)[C@H]1O
InChIInChI=1S/C15H20F3NO5/c1-23-14-13(22)11(12(21)10(7-20)24-14)19-6-8-2-4-9(5-3-8)15(16,17)18/h2-5,10-14,19-22H,6-7H2,1H3/t10-,11+,12-,13-,14+/m1/s1
InChIKeyNNENUDHENMAAAX-ITGHMWBKSA-N
XLogP0.25
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol (CID 11660327) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol is CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](NCc2ccc(C(F)(F)F)cc2)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol?
The InChIKey is NNENUDHENMAAAX-ITGHMWBKSA-N. The full InChI is InChI=1S/C15H20F3NO5/c1-23-14-13(22)11(12(21)10(7-20)24-14)19-6-8-2-4-9(5-3-8)15(16,17)18/h2-5,10-14,19-22H,6-7H2,1H3/t10-,11+,12-,13-,14+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol has a molecular weight of 351.32 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-[[4-(trifluoromethyl)phenyl]methylamino]oxane-3,5-diol is sourced from PubChem (CID 11660327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).