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

C19H31Cl3F3N3O3 — CID 146118787

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

(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride (PubChem CID 146118787) has the molecular formula C19H31Cl3F3N3O3 and a molecular weight of 512.83 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride
• PubChem CID: 146118787
• Molecular Formula: C19H31Cl3F3N3O3
• Molecular Weight: 512.83 g/mol
• Exact Mass: 511.14
• IUPAC Name: (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride
• SMILES: CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C19H28F3N3O3.3ClH/c1-23(2)11-15-17(18(27)16(12-26)28-15)25-8-6-24(7-9-25)14-5-3-4-13(10-14)19(20,21)22;;;/h3-5,10,15-18,26-27H,6-9,11-12H2,1-2H3;3*1H/t15-,16+,17+,18-;;;/m1.../s1
• InChIKey: CLGRHAZBCJRMNH-YWWLDIRKSA-N
• XLogP: 2.14
• TPSA: 59.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.83
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride (CID 146118787) is (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride.

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

The canonical SMILES for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride is CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl.Cl.Cl.

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

The InChIKey is CLGRHAZBCJRMNH-YWWLDIRKSA-N. The full InChI is InChI=1S/C19H28F3N3O3.3ClH/c1-23(2)11-15-17(18(27)16(12-26)28-15)25-8-6-24(7-9-25)14-5-3-4-13(10-14)19(20,21)22;;;/h3-5,10,15-18,26-27H,6-9,11-12H2,1-2H3;3*1H/t15-,16+,17+,18-;;;/m1.../s1.

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

(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride has a molecular weight of 512.83 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol;trihydrochloride is sourced from PubChem (CID 146118787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).