1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione

C25H25FN4O7 — CID 159306848

About 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione

1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione (PubChem CID 159306848) has the molecular formula C25H25FN4O7 and a molecular weight of 512.49 g/mol. Its IUPAC name is 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione
• PubChem CID: 159306848
• Molecular Formula: C25H25FN4O7
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.17
• IUPAC Name: 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione
• SMILES: O=C1CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C25H25FN4O7/c26-16-8-4-7-15(9-16)17-12-30(28-27-17)21-22(33)19(13-31)37-25(23(21)34)36-18-10-20(32)29(24(18)35)11-14-5-2-1-3-6-14/h1-9,12,18-19,21-23,25,31,33-34H,10-11,13H2/t18?,19-,21+,22+,23-,25-/m1/s1
• InChIKey: LCAGUICIHIQSQN-DRAOLWNLSA-N
• XLogP: 0.41
• TPSA: 147.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione?

The IUPAC name of 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione (CID 159306848) is 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione.

What is the SMILES notation for 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione?

The canonical SMILES for 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione is O=C1CC(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)C(=O)N1Cc1ccccc1.

What is the InChIKey of 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione?

The InChIKey is LCAGUICIHIQSQN-DRAOLWNLSA-N. The full InChI is InChI=1S/C25H25FN4O7/c26-16-8-4-7-15(9-16)17-12-30(28-27-17)21-22(33)19(13-31)37-25(23(21)34)36-18-10-20(32)29(24(18)35)11-14-5-2-1-3-6-14/h1-9,12,18-19,21-23,25,31,33-34H,10-11,13H2/t18?,19-,21+,22+,23-,25-/m1/s1.

What are the key properties of 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione?

1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione has a molecular weight of 512.49 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[(2S,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidine-2,5-dione is sourced from PubChem (CID 159306848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).