(2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C25H27F5N4O6 — CID 170691895

About (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 170691895) has the molecular formula C25H27F5N4O6 and a molecular weight of 574.50 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 170691895
• Molecular Formula: C25H27F5N4O6
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.19
• IUPAC Name: (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2(O)CCC(F)(F)CC2)on1
• InChI: InChI=1S/C25H27F5N4O6/c1-38-23-17(8-13-9-19(40-32-13)24(37)2-4-25(29,30)5-3-24)39-18(11-35)22(36)21(23)34-10-16(31-33-34)12-6-14(26)20(28)15(27)7-12/h6-7,9-10,17-18,21-23,35-37H,2-5,8,11H2,1H3/t17-,18-,21+,22+,23+/m1/s1
• InChIKey: UDFRIKSYWJGLAW-JGOTUQMDSA-N
• XLogP: 2.67
• TPSA: 135.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 170691895) is (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The canonical SMILES for (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cc(C2(O)CCC(F)(F)CC2)on1.

What is the InChIKey of (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The InChIKey is UDFRIKSYWJGLAW-JGOTUQMDSA-N. The full InChI is InChI=1S/C25H27F5N4O6/c1-38-23-17(8-13-9-19(40-32-13)24(37)2-4-25(29,30)5-3-24)39-18(11-35)22(36)21(23)34-10-16(31-33-34)12-6-14(26)20(28)15(27)7-12/h6-7,9-10,17-18,21-23,35-37H,2-5,8,11H2,1H3/t17-,18-,21+,22+,23+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?

(2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 574.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-6-[[5-(4,4-difluoro-1-hydroxycyclohexyl)-1,2-oxazol-3-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 170691895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).