(2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol

C16H18F3N3O5 — CID 46866490

IUPAC(2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
SMILESCO[C@@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18F3N3O5/c1-26-15-14(25)13(24)12(23)11(27-15)7-22-6-10(20-21-22)8-2-4-9(5-3-8)16(17,18)19/h2-6,11-15,23-25H,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyFFWULPKYVDFIGW-GZBLMMOJSA-N
MW389.33 g/mol
LogP0.42
Rot. Bonds4

About (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol (PubChem CID 46866490) has the molecular formula C16H18F3N3O5 and a molecular weight of 389.33 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
PubChem CID46866490
Molecular FormulaC16H18F3N3O5
Molecular Weight389.33 g/mol
Exact Mass389.12
IUPAC Name(2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol
SMILESCO[C@@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H18F3N3O5/c1-26-15-14(25)13(24)12(23)11(27-15)7-22-6-10(20-21-22)8-2-4-9(5-3-8)16(17,18)19/h2-6,11-15,23-25H,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyFFWULPKYVDFIGW-GZBLMMOJSA-N
XLogP0.42
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol (CID 46866490) is (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol is CO[C@@H]1O[C@H](Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol?
The InChIKey is FFWULPKYVDFIGW-GZBLMMOJSA-N. The full InChI is InChI=1S/C16H18F3N3O5/c1-26-15-14(25)13(24)12(23)11(27-15)7-22-6-10(20-21-22)8-2-4-9(5-3-8)16(17,18)19/h2-6,11-15,23-25H,7H2,1H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol has a molecular weight of 389.33 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-methoxy-6-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]oxane-3,4,5-triol is sourced from PubChem (CID 46866490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).