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

C26H27F3N4O8 — CID 163631173

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

methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate (PubChem CID 163631173) has the molecular formula C26H27F3N4O8 and a molecular weight of 580.52 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate
• PubChem CID: 163631173
• Molecular Formula: C26H27F3N4O8
• Molecular Weight: 580.52 g/mol
• Exact Mass: 580.18
• IUPAC Name: methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate
• SMILES: CNC(=O)[C@@H](OCc1cccc(C(=O)OC)c1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O
• InChI: InChI=1S/C26H27F3N4O8/c1-30-25(37)24(40-11-12-4-3-5-13(6-12)26(38)39-2)23-22(36)20(21(35)18(10-34)41-23)33-9-17(31-32-33)14-7-15(27)19(29)16(28)8-14/h3-9,18,20-24,34-36H,10-11H2,1-2H3,(H,30,37)/t18?,20?,21-,22?,23+,24-/m0/s1
• InChIKey: HWENPQLJDBSORL-RLVOOELNSA-N
• XLogP: 0.50
• TPSA: 165.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	4
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 methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate?

The IUPAC name of methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate (CID 163631173) is methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate.

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

The canonical SMILES for methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate is CNC(=O)[C@@H](OCc1cccc(C(=O)OC)c1)[C@@H]1OC(CO)[C@H](O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O.

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

The InChIKey is HWENPQLJDBSORL-RLVOOELNSA-N. The full InChI is InChI=1S/C26H27F3N4O8/c1-30-25(37)24(40-11-12-4-3-5-13(6-12)26(38)39-2)23-22(36)20(21(35)18(10-34)41-23)33-9-17(31-32-33)14-7-15(27)19(29)16(28)8-14/h3-9,18,20-24,34-36H,10-11H2,1-2H3,(H,30,37)/t18?,20?,21-,22?,23+,24-/m0/s1.

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

methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate has a molecular weight of 580.52 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(1S)-1-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-2-(methylamino)-2-oxoethoxy]methyl]benzoate is sourced from PubChem (CID 163631173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).