[(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

C28H41F3N4O4 — CID 90352364

IUPAC[(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESCCC1O[C@H](OC2C(O/C(=N/c3ccccc3)C(F)(F)F)OC([C@@H](C)CC)[C@@H](C)[C@@H]2C)C(N=[N+]=[N-])C(C)[C@@H]1C
InChIInChI=1S/C28H41F3N4O4/c1-8-15(3)23-18(6)19(7)24(38-25-22(34-35-32)17(5)16(4)21(9-2)36-25)26(37-23)39-27(28(29,30)31)33-20-13-11-10-12-14-20/h10-19,21-26H,8-9H2,1-7H3/b33-27+/t15-,16-,17?,18-,19-,21?,22?,23?,24?,25+,26?/m0/s1
InChIKeyLMDFKXAFJZTXBQ-GYZLCWJWSA-N
MW554.65 g/mol
LogP7.81
Rot. Bonds8

About [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

[(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 90352364) has the molecular formula C28H41F3N4O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

Compound Name[(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
PubChem CID90352364
Molecular FormulaC28H41F3N4O4
Molecular Weight554.65 g/mol
Exact Mass554.31
IUPAC Name[(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
SMILESCCC1O[C@H](OC2C(O/C(=N/c3ccccc3)C(F)(F)F)OC([C@@H](C)CC)[C@@H](C)[C@@H]2C)C(N=[N+]=[N-])C(C)[C@@H]1C
InChIInChI=1S/C28H41F3N4O4/c1-8-15(3)23-18(6)19(7)24(38-25-22(34-35-32)17(5)16(4)21(9-2)36-25)26(37-23)39-27(28(29,30)31)33-20-13-11-10-12-14-20/h10-19,21-26H,8-9H2,1-7H3/b33-27+/t15-,16-,17?,18-,19-,21?,22?,23?,24?,25+,26?/m0/s1
InChIKeyLMDFKXAFJZTXBQ-GYZLCWJWSA-N
XLogP7.81
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
(2S,4R,5R)-5-[(2R,4S,5R)-4-[(2R,5S)-3-[(2R,3R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-3,5-dimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-ol
CID 148859477
(3R,4R)-3-[(2S,4S,5R)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-2,4,5,6-tetramethyloxane
CID 59979643
[(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 118332926
[(2S)-2-[(3R,5R,6S)-4-benzoyloxy-5-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-3-phosphanylboranylideneboranyloxyoxan-2-yl]-2-butoxyethyl] benzoate
CID 89468819
[(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 11422081
[(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
CID 71813913
[(4S)-6-(azidomethoxymethyl)-4,5,5-trimethyl-3-phenylmethoxyoxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 122579196
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
CID 160877590
[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
CID 134159414
[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
CID 89457548
[(3S,4S,6R)-6-[(3S,4R,6R)-5-azido-4-methyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2R,5S,6S)-6-ethyl-3-[(2R,5S,6S)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-2,3-dimethyl-5-phenylmethoxyoxan-2-yl]methanol
CID 174346704

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The IUPAC name of [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 90352364) is [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.
What is the SMILES notation for [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The canonical SMILES for [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is CCC1O[C@H](OC2C(O/C(=N/c3ccccc3)C(F)(F)F)OC([C@@H](C)CC)[C@@H](C)[C@@H]2C)C(N=[N+]=[N-])C(C)[C@@H]1C.
What is the InChIKey of [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
The InChIKey is LMDFKXAFJZTXBQ-GYZLCWJWSA-N. The full InChI is InChI=1S/C28H41F3N4O4/c1-8-15(3)23-18(6)19(7)24(38-25-22(34-35-32)17(5)16(4)21(9-2)36-25)26(37-23)39-27(28(29,30)31)33-20-13-11-10-12-14-20/h10-19,21-26H,8-9H2,1-7H3/b33-27+/t15-,16-,17?,18-,19-,21?,22?,23?,24?,25+,26?/m0/s1.
What are the key properties of [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?
[(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 554.65 g/mol, XLogP of 7.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-3-[(2R,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2S)-butan-2-yl]-4,5-dimethyloxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 90352364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).