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

C21H17F6N3O4S — CID 140821063

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

(3R,4S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 140821063) has the molecular formula C21H17F6N3O4S and a molecular weight of 521.44 g/mol. Its IUPAC name is (3R,4S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 140821063
• Molecular Formula: C21H17F6N3O4S
• Molecular Weight: 521.44 g/mol
• Exact Mass: 521.08
• IUPAC Name: (3R,4S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: OCC1O[C@H](Sc2cccc(C(F)(F)F)c2)C(O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
• InChI: InChI=1S/C21H17F6N3O4S/c22-12-4-9(5-13(23)16(12)24)14-7-30(29-28-14)17-18(32)15(8-31)34-20(19(17)33)35-11-3-1-2-10(6-11)21(25,26)27/h1-7,15,17-20,31-33H,8H2/t15?,17-,18-,19?,20+/m0/s1
• InChIKey: HQZQRHQKUVVDSJ-LOVNCYQGSA-N
• XLogP: 3.15
• TPSA: 100.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 140821063) is (3R,4S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is OCC1O[C@H](Sc2cccc(C(F)(F)F)c2)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-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The InChIKey is HQZQRHQKUVVDSJ-LOVNCYQGSA-N. The full InChI is InChI=1S/C21H17F6N3O4S/c22-12-4-9(5-13(23)16(12)24)14-7-30(29-28-14)17-18(32)15(8-31)34-20(19(17)33)35-11-3-1-2-10(6-11)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-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

(3R,4S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 521.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-2-(hydroxymethyl)-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 140821063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).