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

C23H25F5N6O5 — CID 164914067

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

(2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 164914067) has the molecular formula C23H25F5N6O5 and a molecular weight of 560.48 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
• PubChem CID: 164914067
• Molecular Formula: C23H25F5N6O5
• Molecular Weight: 560.48 g/mol
• Exact Mass: 560.18
• IUPAC Name: (2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CO)CC(F)(F)C2)nn1
• InChI: InChI=1S/C23H25F5N6O5/c1-38-21-15(4-11-5-34(32-29-11)22(10-36)8-23(27,28)9-22)39-16(7-35)20(37)19(21)33-6-14(30-31-33)12-2-3-13(24)18(26)17(12)25/h2-3,5-6,15-16,19-21,35-37H,4,7-10H2,1H3/t15-,16-,19+,20+,21+/m1/s1
• InChIKey: YJJOGKVHXJXDAF-QANQIFJLSA-N
• XLogP: 0.99
• TPSA: 140.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol?

The IUPAC name of (2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 164914067) is (2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3ccc(F)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Cc1cn(C2(CO)CC(F)(F)C2)nn1.

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

The InChIKey is YJJOGKVHXJXDAF-QANQIFJLSA-N. The full InChI is InChI=1S/C23H25F5N6O5/c1-38-21-15(4-11-5-34(32-29-11)22(10-36)8-23(27,28)9-22)39-16(7-35)20(37)19(21)33-6-14(30-31-33)12-2-3-13(24)18(26)17(12)25/h2-3,5-6,15-16,19-21,35-37H,4,7-10H2,1H3/t15-,16-,19+,20+,21+/m1/s1.

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

(2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 560.48 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-6-[[1-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]triazol-4-yl]methyl]-2-(hydroxymethyl)-5-methoxy-4-[4-(2,3,4-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 164914067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).