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

C20H28F3N3O5 — CID 28961897

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O5/c1-30-12-17(28)24-10-15-18(19(29)16(11-27)31-15)26-7-5-25(6-8-26)14-4-2-3-13(9-14)20(21,22)23/h2-4,9,15-16,18-19,27,29H,5-8,10-12H2,1H3,(H,24,28)/t15-,16+,18+,19-/m1/s1
InChIKeyKSTABAKRQOAFPH-KCITZHQASA-N
MW447.45 g/mol
LogP0.08
Rot. Bonds7

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 28961897) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
PubChem CID28961897
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O5/c1-30-12-17(28)24-10-15-18(19(29)16(11-27)31-15)26-7-5-25(6-8-26)14-4-2-3-13(9-14)20(21,22)23/h2-4,9,15-16,18-19,27,29H,5-8,10-12H2,1H3,(H,24,28)/t15-,16+,18+,19-/m1/s1
InChIKeyKSTABAKRQOAFPH-KCITZHQASA-N
XLogP0.08
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314288
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 28961346
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961415
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28961846
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961851
3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961852
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 28961907
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
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961944
1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea
CID 28962327
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 45361284
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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of 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) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is KSTABAKRQOAFPH-KCITZHQASA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-30-12-17(28)24-10-15-18(19(29)16(11-27)31-15)26-7-5-25(6-8-26)14-4-2-3-13(9-14)20(21,22)23/h2-4,9,15-16,18-19,27,29H,5-8,10-12H2,1H3,(H,24,28)/t15-,16+,18+,19-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 447.45 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 28961897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).