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

C25H32F3N3O5 — CID 170982669

IUPAC(2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[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/C25H32F3N3O5/c1-5-11-35-21-19(31-18-14-29-13-17(30-18)25(26,27)28)20(33)23(34,12-16-9-7-6-8-10-16)24(15-32,36-21)22(2,3)4/h5-10,13-14,19-21,32-34H,1,11-12,15H2,2-4H3,(H,30,31)/t19-,20-,21+,23-,24+/m1/s1
InChIKeyREWGWJDAOOLAKJ-CMOSFIGNSA-N
MW511.54 g/mol
LogP2.95
Rot. Bonds8

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

(2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 170982669) has the molecular formula C25H32F3N3O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID170982669
Molecular FormulaC25H32F3N3O5
Molecular Weight511.54 g/mol
Exact Mass511.23
IUPAC Name(2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[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/C25H32F3N3O5/c1-5-11-35-21-19(31-18-14-29-13-17(30-18)25(26,27)28)20(33)23(34,12-16-9-7-6-8-10-16)24(15-32,36-21)22(2,3)4/h5-10,13-14,19-21,32-34H,1,11-12,15H2,2-4H3,(H,30,31)/t19-,20-,21+,23-,24+/m1/s1
InChIKeyREWGWJDAOOLAKJ-CMOSFIGNSA-N
XLogP2.95
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 170982669) is (2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is C=CCO[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,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is REWGWJDAOOLAKJ-CMOSFIGNSA-N. The full InChI is InChI=1S/C25H32F3N3O5/c1-5-11-35-21-19(31-18-14-29-13-17(30-18)25(26,27)28)20(33)23(34,12-16-9-7-6-8-10-16)24(15-32,36-21)22(2,3)4/h5-10,13-14,19-21,32-34H,1,11-12,15H2,2-4H3,(H,30,31)/t19-,20-,21+,23-,24+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 511.54 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 170982669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).