(2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C16H19F3N6O4 — CID 167221398

IUPAC(2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](Cn2ccnn2)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N6O4/c1-2-7-28-14-11(23-15-20-4-3-10(22-15)16(17,18)19)13(27)12(26)9(29-14)8-25-6-5-21-24-25/h2-6,9,11-14,26-27H,1,7-8H2,(H,20,22,23)/t9-,11-,12+,13-,14+/m1/s1
InChIKeyFNHRWPVHADAQMP-LPUQOGTASA-N
MW416.36 g/mol
LogP0.22
Rot. Bonds7

About (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221398) has the molecular formula C16H19F3N6O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID167221398
Molecular FormulaC16H19F3N6O4
Molecular Weight416.36 g/mol
Exact Mass416.14
IUPAC Name(2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESC=CCO[C@H]1O[C@H](Cn2ccnn2)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H19F3N6O4/c1-2-7-28-14-11(23-15-20-4-3-10(22-15)16(17,18)19)13(27)12(26)9(29-14)8-25-6-5-21-24-25/h2-6,9,11-14,26-27H,1,7-8H2,(H,20,22,23)/t9-,11-,12+,13-,14+/m1/s1
InChIKeyFNHRWPVHADAQMP-LPUQOGTASA-N
XLogP0.22
TPSA127.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-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,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 167221398) is (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is C=CCO[C@H]1O[C@H](Cn2ccnn2)[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is FNHRWPVHADAQMP-LPUQOGTASA-N. The full InChI is InChI=1S/C16H19F3N6O4/c1-2-7-28-14-11(23-15-20-4-3-10(22-15)16(17,18)19)13(27)12(26)9(29-14)8-25-6-5-21-24-25/h2-6,9,11-14,26-27H,1,7-8H2,(H,20,22,23)/t9-,11-,12+,13-,14+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 416.36 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-6-prop-2-enoxy-2-(triazol-1-ylmethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).