2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide

C26H32FN5O6 — CID 155201795

About 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide

2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide (PubChem CID 155201795) has the molecular formula C26H32FN5O6 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide
• PubChem CID: 155201795
• Molecular Formula: C26H32FN5O6
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide
• SMILES: COc1ccc(NCCN(C)C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1
• InChI: InChI=1S/C26H32FN5O6/c1-31(11-10-28-18-6-8-19(37-2)9-7-18)23(34)13-21-25(35)24(26(36)22(15-33)38-21)32-14-20(29-30-32)16-4-3-5-17(27)12-16/h3-9,12,14,21-22,24-26,28,33,35-36H,10-11,13,15H2,1-2H3/t21-,22+,24+,25-,26-/m0/s1
• InChIKey: DWHKXMFHTDXKAL-AUOTXKHZSA-N
• XLogP: 1.08
• TPSA: 142.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide?

The IUPAC name of 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide (CID 155201795) is 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide.

What is the SMILES notation for 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide?

The canonical SMILES for 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide is COc1ccc(NCCN(C)C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)cc1.

What is the InChIKey of 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide?

The InChIKey is DWHKXMFHTDXKAL-AUOTXKHZSA-N. The full InChI is InChI=1S/C26H32FN5O6/c1-31(11-10-28-18-6-8-19(37-2)9-7-18)23(34)13-21-25(35)24(26(36)22(15-33)38-21)32-14-20(29-30-32)16-4-3-5-17(27)12-16/h3-9,12,14,21-22,24-26,28,33,35-36H,10-11,13,15H2,1-2H3/t21-,22+,24+,25-,26-/m0/s1.

What are the key properties of 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide?

2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide has a molecular weight of 529.57 g/mol, XLogP of 1.08, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[2-(4-methoxyanilino)ethyl]-N-methylacetamide is sourced from PubChem (CID 155201795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).