[(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate

C20H22F6N2O5 — CID 10528857

IUPAC[(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C20H22F6N2O5/c1-11(13-6-4-3-5-7-13)28(18(31)20(24,25)26)10-14-8-9-15(16(33-14)32-12(2)29)27-17(30)19(21,22)23/h3-7,11,14-16H,8-10H2,1-2H3,(H,27,30)/t11-,14+,15-,16+/m0/s1
InChIKeyHTFQRUBQUFCEGN-BJKJVOPESA-N
MW484.39 g/mol
LogP3.25
Rot. Bonds6

About [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate

[(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (PubChem CID 10528857) has the molecular formula C20H22F6N2O5 and a molecular weight of 484.39 g/mol. Its IUPAC name is [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
PubChem CID10528857
Molecular FormulaC20H22F6N2O5
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC Name[(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C20H22F6N2O5/c1-11(13-6-4-3-5-7-13)28(18(31)20(24,25)26)10-14-8-9-15(16(33-14)32-12(2)29)27-17(30)19(21,22)23/h3-7,11,14-16H,8-10H2,1-2H3,(H,27,30)/t11-,14+,15-,16+/m0/s1
InChIKeyHTFQRUBQUFCEGN-BJKJVOPESA-N
XLogP3.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate with MolForge

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Related Compounds

N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11697647
2,2,2-trifluoro-N-[[(2S,5E,6S)-5-hydroxyimino-6-methoxyoxan-2-yl]methyl]-N-[(1R)-1-phenylethyl]acetamide
CID 134886075
2,2,2-trifluoro-N-[[(2S,5R,6S)-5-(hydroxyamino)-6-methoxyoxan-2-yl]methyl]-N-[(1R)-1-phenylethyl]acetamide
CID 134886158
N-[[(2S,5R,6S)-5-acetamido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 134886159
N-[[(2S,5R,6S)-5-azido-6-methoxyoxan-2-yl]methyl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 9977420
N-[(1S,2S)-1-(3,5-Difluorobenzyl)-2-((3R,6S)-6-ethoxymorpholin-3-yl)-2-hydroxyethyl]-acetamide trifluoroacetate
CID 68562026
[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6S)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate
CID 68562029
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-(6-ethoxymorpholin-3-yl)-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 68562763
[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(6R)-6-ethoxymorpholin-3-yl]propyl] 2,2,2-trifluoroacetate
CID 68562771
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(3R)-6-ethoxymorpholin-3-yl]-1-hydroxypropan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 68562774
[(1S,2S)-2-acetamido-3-(3,5-difluorophenyl)-1-[(3R,6R)-6-(3,3-dimethylbutoxy)morpholin-3-yl]propyl] 2,2,2-trifluoroacetate
CID 68562973
[2-Acetamido-3-(3,5-difluorophenyl)-1-(6-ethoxymorpholin-3-yl)propyl] 2,2,2-trifluoroacetate
CID 77514594

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The IUPAC name of [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate (CID 10528857) is [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The canonical SMILES for [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is CC(=O)O[C@@H]1O[C@@H](CN(C(=O)C(F)(F)F)[C@@H](C)c2ccccc2)CC[C@@H]1NC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
The InChIKey is HTFQRUBQUFCEGN-BJKJVOPESA-N. The full InChI is InChI=1S/C20H22F6N2O5/c1-11(13-6-4-3-5-7-13)28(18(31)20(24,25)26)10-14-8-9-15(16(33-14)32-12(2)29)27-17(30)19(21,22)23/h3-7,11,14-16H,8-10H2,1-2H3,(H,27,30)/t11-,14+,15-,16+/m0/s1.
What are the key properties of [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate?
[(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate has a molecular weight of 484.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6R)-6-[[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]methyl]-3-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate is sourced from PubChem (CID 10528857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).