methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate

C24H24F3N3O7 — CID 154649764

About methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate

methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate (PubChem CID 154649764) has the molecular formula C24H24F3N3O7 and a molecular weight of 523.46 g/mol. Its IUPAC name is methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate
• PubChem CID: 154649764
• Molecular Formula: C24H24F3N3O7
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.16
• IUPAC Name: methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate
• SMILES: COC(=O)[C@@H](OCc1ccccc1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C24H24F3N3O7/c1-35-24(34)23(36-11-12-5-3-2-4-6-12)22-21(33)19(20(32)17(10-31)37-22)30-9-16(28-29-30)13-7-14(25)18(27)15(26)8-13/h2-9,17,19-23,31-33H,10-11H2,1H3/t17?,19?,20-,21?,22+,23-/m0/s1
• InChIKey: LCTZDJSHEAIZAS-WOUZKCHQSA-N
• XLogP: 1.14
• TPSA: 136.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	1.14
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 methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate?

The IUPAC name of methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate (CID 154649764) is methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate.

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

The canonical SMILES for methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate is COC(=O)[C@@H](OCc1ccccc1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

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

The InChIKey is LCTZDJSHEAIZAS-WOUZKCHQSA-N. The full InChI is InChI=1S/C24H24F3N3O7/c1-35-24(34)23(36-11-12-5-3-2-4-6-12)22-21(33)19(20(32)17(10-31)37-22)30-9-16(28-29-30)13-7-14(25)18(27)15(26)8-13/h2-9,17,19-23,31-33H,10-11H2,1H3/t17?,19?,20-,21?,22+,23-/m0/s1.

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

methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate has a molecular weight of 523.46 g/mol, XLogP of 1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-phenylmethoxyacetate is sourced from PubChem (CID 154649764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).