2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C28H35FN6O4 — CID 40777945

About 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 40777945) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 40777945
• Molecular Formula: C28H35FN6O4
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• SMILES: CN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C28H35FN6O4/c1-32(16-20-5-3-2-4-6-20)17-22-18-35(31-30-22)19-25-28(38)27(37)24(39-25)15-26(36)34-13-11-33(12-14-34)23-9-7-21(29)8-10-23/h2-10,18,24-25,27-28,37-38H,11-17,19H2,1H3/t24-,25+,27-,28+/m0/s1
• InChIKey: YGZROPMLQHGKBW-XKXQUDOTSA-N
• XLogP: 1.28
• TPSA: 107.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 40777945) is 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CN(Cc1ccccc1)Cc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)nn1.

What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The InChIKey is YGZROPMLQHGKBW-XKXQUDOTSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-32(16-20-5-3-2-4-6-20)17-22-18-35(31-30-22)19-25-28(38)27(37)24(39-25)15-26(36)34-13-11-33(12-14-34)23-9-7-21(29)8-10-23/h2-10,18,24-25,27-28,37-38H,11-17,19H2,1H3/t24-,25+,27-,28+/m0/s1.

What are the key properties of 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 538.62 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R)-5-[[4-[[benzyl(methyl)amino]methyl]triazol-1-yl]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 40777945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).