2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C27H26F6N8O6S — CID 159959639

About 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 159959639) has the molecular formula C27H26F6N8O6S and a molecular weight of 704.61 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 159959639
• Molecular Formula: C27H26F6N8O6S
• Molecular Weight: 704.61 g/mol
• Exact Mass: 704.16
• IUPAC Name: 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: COC1C(SC2COCC(n3cc(-c4cnc(C(F)(F)F)nc4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C27H26F6N8O6S/c1-45-24-21(41-7-15(36-39-41)11-2-13(28)20(30)14(29)3-11)23(44)18(8-42)47-25(24)48-19-10-46-9-17(22(19)43)40-6-16(37-38-40)12-4-34-26(35-5-12)27(31,32)33/h2-7,17-19,21-25,42-44H,8-10H2,1H3
• InChIKey: YMPKEQXHXKVPFF-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 175.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 159959639) is 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is COC1C(SC2COCC(n3cc(-c4cnc(C(F)(F)F)nc4)nn3)C2O)OC(CO)C(O)C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is YMPKEQXHXKVPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N8O6S/c1-45-24-21(41-7-15(36-39-41)11-2-13(28)20(30)14(29)3-11)23(44)18(8-42)47-25(24)48-19-10-46-9-17(22(19)43)40-6-16(37-38-40)12-4-34-26(35-5-12)27(31,32)33/h2-7,17-19,21-25,42-44H,8-10H2,1H3.

What are the key properties of 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 704.61 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(hydroxymethyl)-6-[4-hydroxy-5-[4-[2-(trifluoromethyl)pyrimidin-5-yl]triazol-1-yl]oxan-3-yl]sulfanyl-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 159959639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).