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

C26H25F5N6O4 — CID 138516655

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

(2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516655) has the molecular formula C26H25F5N6O4 and a molecular weight of 580.51 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138516655
• Molecular Formula: C26H25F5N6O4
• Molecular Weight: 580.51 g/mol
• Exact Mass: 580.19
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(F)ccc2C(C)(C)F)n1
• InChI: InChI=1S/C26H25F5N6O4/c1-11-32-25(37(34-11)18-8-13(27)4-5-14(18)26(2,3)31)24-23(40)21(22(39)19(10-38)41-24)36-9-17(33-35-36)12-6-15(28)20(30)16(29)7-12/h4-9,19,21-24,38-40H,10H2,1-3H3/t19-,21+,22+,23-,24-/m1/s1
• InChIKey: CQQDRFPGXUKJFF-HYPCABPSSA-N
• XLogP: 2.99
• TPSA: 131.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.51
LogP ≤ 5	2.99
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 (2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516655) is (2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)n(-c2cc(F)ccc2C(C)(C)F)n1.

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

The InChIKey is CQQDRFPGXUKJFF-HYPCABPSSA-N. The full InChI is InChI=1S/C26H25F5N6O4/c1-11-32-25(37(34-11)18-8-13(27)4-5-14(18)26(2,3)31)24-23(40)21(22(39)19(10-38)41-24)36-9-17(33-35-36)12-6-15(28)20(30)16(29)7-12/h4-9,19,21-24,38-40H,10H2,1-3H3/t19-,21+,22+,23-,24-/m1/s1.

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

(2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 580.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6R)-2-[2-[5-fluoro-2-(2-fluoropropan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).