[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate

C28H26F6N2O8 — CID 102430423

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H26F6N2O8/c1-15(37)40-14-21-23(41-16(2)38)24(42-17(3)39)22(35-13-18-9-7-8-12-20(18)27(29,30)31)25(43-21)44-26(28(32,33)34)36-19-10-5-4-6-11-19/h4-13,21-25H,14H2,1-3H3/b35-13+,36-26+/t21-,22-,23-,24-,25-/m1/s1
InChIKeyIAZONMDBHSZROB-URKTWWKESA-N
MW632.51 g/mol
LogP4.95
Rot. Bonds8

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate (PubChem CID 102430423) has the molecular formula C28H26F6N2O8 and a molecular weight of 632.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
PubChem CID102430423
Molecular FormulaC28H26F6N2O8
Molecular Weight632.51 g/mol
Exact Mass632.16
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C28H26F6N2O8/c1-15(37)40-14-21-23(41-16(2)38)24(42-17(3)39)22(35-13-18-9-7-8-12-20(18)27(29,30)31)25(43-21)44-26(28(32,33)34)36-19-10-5-4-6-11-19/h4-13,21-25H,14H2,1-3H3/b35-13+,36-26+/t21-,22-,23-,24-,25-/m1/s1
InChIKeyIAZONMDBHSZROB-URKTWWKESA-N
XLogP4.95
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.51
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R,6R)-3,4-bis(phenylmethoxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 102430424
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-hydroxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 136867113
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-(4-methylphenyl)sulfanyl-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate
CID 71499553
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trichloromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 101469481
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
CID 56647477
[(2S,3R,4S,5S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]oxy-5-phenylmethoxy-2-[2-(trifluoromethyl)phenyl]sulfanyloxan-3-yl] benzoate
CID 71500108
[3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 135078393
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[(4-iodophenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 58595002
[(3S,5S,6S)-3,4,6-triacetyloxy-5-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]methyl acetate
CID 45039720
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate (CID 102430423) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O/C(=N/c2ccccc2)C(F)(F)F)[C@H](/N=C/c2ccccc2C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
The InChIKey is IAZONMDBHSZROB-URKTWWKESA-N. The full InChI is InChI=1S/C28H26F6N2O8/c1-15(37)40-14-21-23(41-16(2)38)24(42-17(3)39)22(35-13-18-9-7-8-12-20(18)27(29,30)31)25(43-21)44-26(28(32,33)34)36-19-10-5-4-6-11-19/h4-13,21-25H,14H2,1-3H3/b35-13+,36-26+/t21-,22-,23-,24-,25-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate has a molecular weight of 632.51 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-[[2-(trifluoromethyl)phenyl]methylideneamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 102430423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).