(2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C25H34F3N3O6 — CID 170982644

IUPAC(2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCOCCO[C@@H]1O[C@@](CO)(C(C)(C)C)[C@@](O)(Cc2ccccc2)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C25H34F3N3O6/c1-22(2,3)24(15-32)23(34,12-16-8-6-5-7-9-16)20(33)19(21(37-24)36-11-10-35-4)31-18-14-29-13-17(30-18)25(26,27)28/h5-9,13-14,19-21,32-34H,10-12,15H2,1-4H3,(H,30,31)/t19-,20-,21-,23-,24+/m1/s1
InChIKeyIYEAGPBYZKXDLO-MNEQBICUSA-N
MW529.56 g/mol
LogP2.41
Rot. Bonds9

About (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 170982644) has the molecular formula C25H34F3N3O6 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID170982644
Molecular FormulaC25H34F3N3O6
Molecular Weight529.56 g/mol
Exact Mass529.24
IUPAC Name(2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCOCCO[C@@H]1O[C@@](CO)(C(C)(C)C)[C@@](O)(Cc2ccccc2)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C25H34F3N3O6/c1-22(2,3)24(15-32)23(34,12-16-8-6-5-7-9-16)20(33)19(21(37-24)36-11-10-35-4)31-18-14-29-13-17(30-18)25(26,27)28/h5-9,13-14,19-21,32-34H,10-12,15H2,1-4H3,(H,30,31)/t19-,20-,21-,23-,24+/m1/s1
InChIKeyIYEAGPBYZKXDLO-MNEQBICUSA-N
XLogP2.41
TPSA126.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 170982644) is (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is COCCO[C@@H]1O[C@@](CO)(C(C)(C)C)[C@@](O)(Cc2ccccc2)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is IYEAGPBYZKXDLO-MNEQBICUSA-N. The full InChI is InChI=1S/C25H34F3N3O6/c1-22(2,3)24(15-32)23(34,12-16-8-6-5-7-9-16)20(33)19(21(37-24)36-11-10-35-4)31-18-14-29-13-17(30-18)25(26,27)28/h5-9,13-14,19-21,32-34H,10-12,15H2,1-4H3,(H,30,31)/t19-,20-,21-,23-,24+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 529.56 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 170982644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).