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

C19H28F3N3O3 — CID 28961944

IUPAC(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESCN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3N3O3/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/t15-,16+,17+,18-/m1/s1
InChIKeyALCFHSZESJTELW-VSZNYVQBSA-N
MW403.45 g/mol
LogP0.88
Rot. Bonds5

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

(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (PubChem CID 28961944) has the molecular formula C19H28F3N3O3 and a molecular weight of 403.45 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.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
PubChem CID28961944
Molecular FormulaC19H28F3N3O3
Molecular Weight403.45 g/mol
Exact Mass403.21
IUPAC Name(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
SMILESCN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H28F3N3O3/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/t15-,16+,17+,18-/m1/s1
InChIKeyALCFHSZESJTELW-VSZNYVQBSA-N
XLogP0.88
TPSA59.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Terciprazine
CID 68763
1-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 5034583
1-(Tert-pentyloxy)-3-(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)propan-2-ol hydrochloride
CID 16958212
3-(Allyloxy)-1-{4-[m-(trifluoromethyl)phenyl]-1-piperazinyl}-2-propanol
CID 18593549
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961415
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961893
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28961897
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea
CID 28961923
1-(3-Methylpent-1-yn-3-yloxy)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 44117103
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]urea
CID 45361290
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 28961919
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[3-(trifluoromethyl)anilino]oxane-3,4-diol
CID 167408449

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?
The IUPAC name of (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol (CID 28961944) is (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol.
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?
The canonical SMILES for (2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol is CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
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?
The InChIKey is ALCFHSZESJTELW-VSZNYVQBSA-N. The full InChI is InChI=1S/C19H28F3N3O3/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/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?
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol has a molecular weight of 403.45 g/mol, XLogP of 0.88, 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 is sourced from PubChem (CID 28961944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).