2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C21H29FN6O4 — CID 40778254

About 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 40778254) has the molecular formula C21H29FN6O4 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 40778254
• Molecular Formula: C21H29FN6O4
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.22
• IUPAC Name: 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• SMILES: CNCc1cn(C[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)nn1
• InChI: InChI=1S/C21H29FN6O4/c1-23-11-15-12-28(25-24-15)13-18-21(31)20(30)17(32-18)10-19(29)27-8-6-26(7-9-27)16-4-2-14(22)3-5-16/h2-5,12,17-18,20-21,23,30-31H,6-11,13H2,1H3/t17-,18+,20-,21+/m0/s1
• InChIKey: WAGDNAZDVTWHKL-IZZBFERCSA-N
• XLogP: -0.64
• TPSA: 115.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 40778254) is 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CNCc1cn(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)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The InChIKey is WAGDNAZDVTWHKL-IZZBFERCSA-N. The full InChI is InChI=1S/C21H29FN6O4/c1-23-11-15-12-28(25-24-15)13-18-21(31)20(30)17(32-18)10-19(29)27-8-6-26(7-9-27)16-4-2-14(22)3-5-16/h2-5,12,17-18,20-21,23,30-31H,6-11,13H2,1H3/t17-,18+,20-,21+/m0/s1.

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

2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 448.50 g/mol, XLogP of -0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[[4-(methylaminomethyl)triazol-1-yl]methyl]oxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 40778254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).