(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine

C26H30F3N3O7 — CID 122576591

IUPAC(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(C3N=C(c4ccc(OC(F)(F)F)cc4)NO3)cc2)[C@@H]1OC
InChIInChI=1S/C26H30F3N3O7/c1-5-35-21-20(33-3)15(2)36-25(22(21)34-4)39-30-14-16-6-8-18(9-7-16)24-31-23(32-38-24)17-10-12-19(13-11-17)37-26(27,28)29/h6-15,20-22,24-25H,5H2,1-4H3,(H,31,32)/b30-14+/t15-,20-,21+,22+,24?,25-/m0/s1
InChIKeyBJTBHEGIYIFJNR-JOXLMEIRSA-N
MW553.53 g/mol
LogP4.10
Rot. Bonds10

About (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine (PubChem CID 122576591) has the molecular formula C26H30F3N3O7 and a molecular weight of 553.53 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine
PubChem CID122576591
Molecular FormulaC26H30F3N3O7
Molecular Weight553.53 g/mol
Exact Mass553.20
IUPAC Name(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(C3N=C(c4ccc(OC(F)(F)F)cc4)NO3)cc2)[C@@H]1OC
InChIInChI=1S/C26H30F3N3O7/c1-5-35-21-20(33-3)15(2)36-25(22(21)34-4)39-30-14-16-6-8-18(9-7-16)24-31-23(32-38-24)17-10-12-19(13-11-17)37-26(27,28)29/h6-15,20-22,24-25H,5H2,1-4H3,(H,31,32)/b30-14+/t15-,20-,21+,22+,24?,25-/m0/s1
InChIKeyBJTBHEGIYIFJNR-JOXLMEIRSA-N
XLogP4.10
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine?
The IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine (CID 122576591) is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine.
What is the SMILES notation for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine?
The canonical SMILES for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(C3N=C(c4ccc(OC(F)(F)F)cc4)NO3)cc2)[C@@H]1OC.
What is the InChIKey of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine?
The InChIKey is BJTBHEGIYIFJNR-JOXLMEIRSA-N. The full InChI is InChI=1S/C26H30F3N3O7/c1-5-35-21-20(33-3)15(2)36-25(22(21)34-4)39-30-14-16-6-8-18(9-7-16)24-31-23(32-38-24)17-10-12-19(13-11-17)37-26(27,28)29/h6-15,20-22,24-25H,5H2,1-4H3,(H,31,32)/b30-14+/t15-,20-,21+,22+,24?,25-/m0/s1.
What are the key properties of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine?
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine has a molecular weight of 553.53 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[3-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenyl]methanimine is sourced from PubChem (CID 122576591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).