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

C23H21F3N6O5 — CID 138516691

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (PubChem CID 138516691) has the molecular formula C23H21F3N6O5 and a molecular weight of 518.45 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• PubChem CID: 138516691
• Molecular Formula: C23H21F3N6O5
• Molecular Weight: 518.45 g/mol
• Exact Mass: 518.15
• IUPAC Name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
• SMILES: COc1cccc(-c2cnnn2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1
• InChI: InChI=1S/C23H21F3N6O5/c1-36-13-4-2-3-11(5-13)17-8-27-29-32(17)23-22(35)20(21(34)18(10-33)37-23)31-9-16(28-30-31)12-6-14(24)19(26)15(25)7-12/h2-9,18,20-23,33-35H,10H2,1H3/t18-,20+,21+,22-,23-/m1/s1
• InChIKey: DCWXONJEQQYAGN-YDXQKAQTSA-N
• XLogP: 1.48
• TPSA: 140.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	1.48
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)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol (CID 138516691) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol.

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

The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is COc1cccc(-c2cnnn2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)c1.

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

The InChIKey is DCWXONJEQQYAGN-YDXQKAQTSA-N. The full InChI is InChI=1S/C23H21F3N6O5/c1-36-13-4-2-3-11(5-13)17-8-27-29-32(17)23-22(35)20(21(34)18(10-33)37-23)31-9-16(28-30-31)12-6-14(24)19(26)15(25)7-12/h2-9,18,20-23,33-35H,10H2,1H3/t18-,20+,21+,22-,23-/m1/s1.

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol has a molecular weight of 518.45 g/mol, XLogP of 1.48, 6 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)-2-(hydroxymethyl)-6-[5-(3-methoxyphenyl)triazol-1-yl]-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol is sourced from PubChem (CID 138516691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).