(3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

C21H17F6N3O5S — CID 122468156

About (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol

(3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 122468156) has the molecular formula C21H17F6N3O5S and a molecular weight of 537.44 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 122468156
• Molecular Formula: C21H17F6N3O5S
• Molecular Weight: 537.44 g/mol
• Exact Mass: 537.08
• IUPAC Name: (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1O[C@H](Sc2ccc(OC(F)(F)F)cc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C21H17F6N3O5S/c22-12-5-9(6-13(23)16(12)24)14-7-30(29-28-14)17-18(32)15(8-31)34-20(19(17)33)36-11-3-1-10(2-4-11)35-21(25,26)27/h1-7,15,17-20,31-33H,8H2/t15?,17-,18-,19?,20+/m0/s1
• InChIKey: HJHLYRQWYVDZMS-LOVNCYQGSA-N
• XLogP: 3.03
• TPSA: 109.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 122468156) is (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

What is the SMILES notation for (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The canonical SMILES for (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2ccc(OC(F)(F)F)cc2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O.

What is the InChIKey of (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is HJHLYRQWYVDZMS-LOVNCYQGSA-N. The full InChI is InChI=1S/C21H17F6N3O5S/c22-12-5-9(6-13(23)16(12)24)14-7-30(29-28-14)17-18(32)15(8-31)34-20(19(17)33)36-11-3-1-10(2-4-11)35-21(25,26)27/h1-7,15,17-20,31-33H,8H2/t15?,17-,18-,19?,20+/m0/s1.

What are the key properties of (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 537.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 122468156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).