[(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

C32H35F3N4O5 — CID 118332926

About [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate

[(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (PubChem CID 118332926) has the molecular formula C32H35F3N4O5 and a molecular weight of 612.65 g/mol. Its IUPAC name is [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
• PubChem CID: 118332926
• Molecular Formula: C32H35F3N4O5
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.26
• IUPAC Name: [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate
• SMILES: C[C@@H]1C(OCc2ccccc2)[C@H](O/C(=N/c2ccccc2)C(F)(F)F)OC(COCCCN=[N+]=[N-])[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C32H35F3N4O5/c1-23-28(41-20-24-12-5-2-6-13-24)27(22-40-19-11-18-37-39-36)43-30(29(23)42-21-25-14-7-3-8-15-25)44-31(32(33,34)35)38-26-16-9-4-10-17-26/h2-10,12-17,23,27-30H,11,18-22H2,1H3/b38-31+/t23-,27?,28+,29?,30-/m0/s1
• InChIKey: UFTAMFIGZYPORI-IJWWJTLLSA-N
• XLogP: 7.54
• TPSA: 107.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The IUPAC name of [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate (CID 118332926) is [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate.

What is the SMILES notation for [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The canonical SMILES for [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is C[C@@H]1C(OCc2ccccc2)[C@H](O/C(=N/c2ccccc2)C(F)(F)F)OC(COCCCN=[N+]=[N-])[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

The InChIKey is UFTAMFIGZYPORI-IJWWJTLLSA-N. The full InChI is InChI=1S/C32H35F3N4O5/c1-23-28(41-20-24-12-5-2-6-13-24)27(22-40-19-11-18-37-39-36)43-30(29(23)42-21-25-14-7-3-8-15-25)44-31(32(33,34)35)38-26-16-9-4-10-17-26/h2-10,12-17,23,27-30H,11,18-22H2,1H3/b38-31+/t23-,27?,28+,29?,30-/m0/s1.

What are the key properties of [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate?

[(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate has a molecular weight of 612.65 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-6-(3-azidopropoxymethyl)-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] 2,2,2-trifluoro-N-phenylethanimidate is sourced from PubChem (CID 118332926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).