(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol

C23H35F3N4O3 — CID 162796907

About (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol

(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (PubChem CID 162796907) has the molecular formula C23H35F3N4O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
• PubChem CID: 162796907
• Molecular Formula: C23H35F3N4O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.27
• IUPAC Name: (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
• SMILES: CN1CCC(NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C23H35F3N4O3/c1-28-7-5-17(6-8-28)27-14-19-21(22(32)20(15-31)33-19)30-11-9-29(10-12-30)18-4-2-3-16(13-18)23(24,25)26/h2-4,13,17,19-22,27,31-32H,5-12,14-15H2,1H3/t19-,20-,21-,22+/m0/s1
• InChIKey: HUYWKBIDISEXKX-MYGLTJDJSA-N
• XLogP: 1.00
• TPSA: 71.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?

The IUPAC name of (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (CID 162796907) is (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.

What is the SMILES notation for (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?

The canonical SMILES for (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is CN1CCC(NC[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?

The InChIKey is HUYWKBIDISEXKX-MYGLTJDJSA-N. The full InChI is InChI=1S/C23H35F3N4O3/c1-28-7-5-17(6-8-28)27-14-19-21(22(32)20(15-31)33-19)30-11-9-29(10-12-30)18-4-2-3-16(13-18)23(24,25)26/h2-4,13,17,19-22,27,31-32H,5-12,14-15H2,1H3/t19-,20-,21-,22+/m0/s1.

What are the key properties of (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol?

(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 472.55 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is sourced from PubChem (CID 162796907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).