[(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

C16H17F3N4O5 — CID 118916339

IUPAC[(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C16H17F3N4O5/c1-8-11(22-23-20)12(25)13(27-9(2)24)14(26-8)28-15(16(17,18)19)21-10-6-4-3-5-7-10/h3-8,11-14,25H,1-2H3/b21-15+/t8-,11-,12+,13+,14-/m1/s1
InChIKeySCPHNJWVKSUKLZ-LNWSKDANSA-N
MW402.33 g/mol
LogP3.01
Rot. Bonds4

About [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate

[(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (PubChem CID 118916339) has the molecular formula C16H17F3N4O5 and a molecular weight of 402.33 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
PubChem CID118916339
Molecular FormulaC16H17F3N4O5
Molecular Weight402.33 g/mol
Exact Mass402.12
IUPAC Name[(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1O
InChIInChI=1S/C16H17F3N4O5/c1-8-11(22-23-20)12(25)13(27-9(2)24)14(26-8)28-15(16(17,18)19)21-10-6-4-3-5-7-10/h3-8,11-14,25H,1-2H3/b21-15+/t8-,11-,12+,13+,14-/m1/s1
InChIKeySCPHNJWVKSUKLZ-LNWSKDANSA-N
XLogP3.01
TPSA126.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate (CID 118916339) is [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O/C(=N/c2ccccc2)C(F)(F)F)O[C@H](C)[C@@H](N=[N+]=[N-])[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
The InChIKey is SCPHNJWVKSUKLZ-LNWSKDANSA-N. The full InChI is InChI=1S/C16H17F3N4O5/c1-8-11(22-23-20)12(25)13(27-9(2)24)14(26-8)28-15(16(17,18)19)21-10-6-4-3-5-7-10/h3-8,11-14,25H,1-2H3/b21-15+/t8-,11-,12+,13+,14-/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate?
[(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate has a molecular weight of 402.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-5-azido-4-hydroxy-6-methyl-2-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 118916339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).