(2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C18H21F3N4O4 — CID 167222183

IUPAC(2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCN(C[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cccc(O)c1
InChIInChI=1S/C18H21F3N4O4/c1-25(10-3-2-4-11(26)5-10)8-13-17(28)16(27)12(9-29-13)23-15-7-22-6-14(24-15)18(19,20)21/h2-7,12-13,16-17,26-28H,8-9H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyGRBSVXYXOFZSDO-IXKJSCDLSA-N
MW414.38 g/mol
LogP1.24
Rot. Bonds5

About (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167222183) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167222183
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name(2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCN(C[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cccc(O)c1
InChIInChI=1S/C18H21F3N4O4/c1-25(10-3-2-4-11(26)5-10)8-13-17(28)16(27)12(9-29-13)23-15-7-22-6-14(24-15)18(19,20)21/h2-7,12-13,16-17,26-28H,8-9H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1
InChIKeyGRBSVXYXOFZSDO-IXKJSCDLSA-N
XLogP1.24
TPSA110.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167222183) is (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CN(C[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1cccc(O)c1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is GRBSVXYXOFZSDO-IXKJSCDLSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-25(10-3-2-4-11(26)5-10)8-13-17(28)16(27)12(9-29-13)23-15-7-22-6-14(24-15)18(19,20)21/h2-7,12-13,16-17,26-28H,8-9H2,1H3,(H,23,24)/t12-,13+,16+,17-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 414.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(3-hydroxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167222183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).