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

C27H30F3N3O6 — CID 122576473

IUPAC(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C27H30F3N3O6/c1-5-36-24-23(34-3)17(2)37-26(25(24)35-4)39-32-14-18-6-8-19(9-7-18)22-15-33(16-31-22)20-10-12-21(13-11-20)38-27(28,29)30/h6-17,23-26H,5H2,1-4H3/b32-14+/t17-,23-,24+,25+,26-/m0/s1
InChIKeyLYRPBPAMBMSUQF-ZYJYPMQNSA-N
MW549.55 g/mol
LogP4.97
Rot. Bonds10

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

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine (PubChem CID 122576473) has the molecular formula C27H30F3N3O6 and a molecular weight of 549.55 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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine
PubChem CID122576473
Molecular FormulaC27H30F3N3O6
Molecular Weight549.55 g/mol
Exact Mass549.21
IUPAC Name(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine
SMILESCCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C27H30F3N3O6/c1-5-36-24-23(34-3)17(2)37-26(25(24)35-4)39-32-14-18-6-8-19(9-7-18)22-15-33(16-31-22)20-10-12-21(13-11-20)38-27(28,29)30/h6-17,23-26H,5H2,1-4H3/b32-14+/t17-,23-,24+,25+,26-/m0/s1
InChIKeyLYRPBPAMBMSUQF-ZYJYPMQNSA-N
XLogP4.97
TPSA85.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine with MolForge

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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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine (CID 122576473) is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine?
The InChIKey is LYRPBPAMBMSUQF-ZYJYPMQNSA-N. The full InChI is InChI=1S/C27H30F3N3O6/c1-5-36-24-23(34-3)17(2)37-26(25(24)35-4)39-32-14-18-6-8-19(9-7-18)22-15-33(16-31-22)20-10-12-21(13-11-20)38-27(28,29)30/h6-17,23-26H,5H2,1-4H3/b32-14+/t17-,23-,24+,25+,26-/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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine?
(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine has a molecular weight of 549.55 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]methanimine is sourced from PubChem (CID 122576473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).