trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate

C36H47F3N4O16 — CID 90346280

IUPACtrifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate
SMILESN[C@@H]1CC(NC(=O)OCc2ccccc2)[C@@H](O[C@H]2OC(CNC(=O)OCc3ccccc3)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1OC1O[C@H](CO)[C@@H](O)C(/N=C/OC(F)(F)F)[C@H]1O
InChIInChI=1S/C36H47F3N4O16/c37-36(38,39)55-16-42-23-24(45)22(13-44)57-32(26(23)47)58-30-19(40)11-20(43-35(52)54-15-18-9-5-2-6-10-18)31(29(30)50)59-33-28(49)27(48)25(46)21(56-33)12-41-34(51)53-14-17-7-3-1-4-8-17/h1-10,16,19-33,44-50H,11-15,40H2,(H,41,51)(H,43,52)/b42-16+/t19-,20?,21?,22-,23?,24-,25-,26-,27+,28?,29?,30-,31-,32?,33-/m1/s1
InChIKeyJQBXQGXIXCADSC-MRVOFGECSA-N
MW848.78 g/mol
LogP-1.75
Rot. Bonds14

About trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate

trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate (PubChem CID 90346280) has the molecular formula C36H47F3N4O16 and a molecular weight of 848.78 g/mol. Its IUPAC name is trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate.

Molecular Properties

Compound Nametrifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate
PubChem CID90346280
Molecular FormulaC36H47F3N4O16
Molecular Weight848.78 g/mol
Exact Mass848.29
IUPAC Nametrifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate
SMILESN[C@@H]1CC(NC(=O)OCc2ccccc2)[C@@H](O[C@H]2OC(CNC(=O)OCc3ccccc3)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1OC1O[C@H](CO)[C@@H](O)C(/N=C/OC(F)(F)F)[C@H]1O
InChIInChI=1S/C36H47F3N4O16/c37-36(38,39)55-16-42-23-24(45)22(13-44)57-32(26(23)47)58-30-19(40)11-20(43-35(52)54-15-18-9-5-2-6-10-18)31(29(30)50)59-33-28(49)27(48)25(46)21(56-33)12-41-34(51)53-14-17-7-3-1-4-8-17/h1-10,16,19-33,44-50H,11-15,40H2,(H,41,51)(H,43,52)/b42-16+/t19-,20?,21?,22-,23?,24-,25-,26-,27+,28?,29?,30-,31-,32?,33-/m1/s1
InChIKeyJQBXQGXIXCADSC-MRVOFGECSA-N
XLogP-1.75
TPSA302.80 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.78
LogP ≤ 5-1.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate?
The IUPAC name of trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate (CID 90346280) is trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate.
What is the SMILES notation for trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate?
The canonical SMILES for trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate is N[C@@H]1CC(NC(=O)OCc2ccccc2)[C@@H](O[C@H]2OC(CNC(=O)OCc3ccccc3)[C@@H](O)[C@H](O)C2O)C(O)[C@@H]1OC1O[C@H](CO)[C@@H](O)C(/N=C/OC(F)(F)F)[C@H]1O.
What is the InChIKey of trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate?
The InChIKey is JQBXQGXIXCADSC-MRVOFGECSA-N. The full InChI is InChI=1S/C36H47F3N4O16/c37-36(38,39)55-16-42-23-24(45)22(13-44)57-32(26(23)47)58-30-19(40)11-20(43-35(52)54-15-18-9-5-2-6-10-18)31(29(30)50)59-33-28(49)27(48)25(46)21(56-33)12-41-34(51)53-14-17-7-3-1-4-8-17/h1-10,16,19-33,44-50H,11-15,40H2,(H,41,51)(H,43,52)/b42-16+/t19-,20?,21?,22-,23?,24-,25-,26-,27+,28?,29?,30-,31-,32?,33-/m1/s1.
What are the key properties of trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate?
trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate has a molecular weight of 848.78 g/mol, XLogP of -1.75, 14 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl N-[(3R,5S,6R)-2-[(1R,3R,6R)-6-amino-2-hydroxy-4-(phenylmethoxycarbonylamino)-3-[(2R,4S,5S)-3,4,5-trihydroxy-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]methanimidate is sourced from PubChem (CID 90346280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).