(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C19H23F3N4O3 — CID 170982743

IUPAC(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCNC[C@@]1(Cc2ccccc2)OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23F3N4O3/c1-23-11-18(7-12-5-3-2-4-6-12)17(28)16(27)13(10-29-18)25-15-9-24-8-14(26-15)19(20,21)22/h2-6,8-9,13,16-17,23,27-28H,7,10-11H2,1H3,(H,25,26)/t13-,16+,17+,18+/m0/s1
InChIKeyOZLXBJJJORJUJS-OKDNKWQNSA-N
MW412.41 g/mol
LogP1.23
Rot. Bonds6

About (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 170982743) has the molecular formula C19H23F3N4O3 and a molecular weight of 412.41 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID170982743
Molecular FormulaC19H23F3N4O3
Molecular Weight412.41 g/mol
Exact Mass412.17
IUPAC Name(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCNC[C@@]1(Cc2ccccc2)OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23F3N4O3/c1-23-11-18(7-12-5-3-2-4-6-12)17(28)16(27)13(10-29-18)25-15-9-24-8-14(26-15)19(20,21)22/h2-6,8-9,13,16-17,23,27-28H,7,10-11H2,1H3,(H,25,26)/t13-,16+,17+,18+/m0/s1
InChIKeyOZLXBJJJORJUJS-OKDNKWQNSA-N
XLogP1.23
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 170982743) is (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CNC[C@@]1(Cc2ccccc2)OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is OZLXBJJJORJUJS-OKDNKWQNSA-N. The full InChI is InChI=1S/C19H23F3N4O3/c1-23-11-18(7-12-5-3-2-4-6-12)17(28)16(27)13(10-29-18)25-15-9-24-8-14(26-15)19(20,21)22/h2-6,8-9,13,16-17,23,27-28H,7,10-11H2,1H3,(H,25,26)/t13-,16+,17+,18+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 412.41 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 170982743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).