(E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

C26H28F3N3O5 — CID 122576532

IUPAC(E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-n3cnc(-c4ccc(C(F)(F)F)cc4)c3)cc2)[C@@H]1OC
InChIInChI=1S/C26H28F3N3O5/c1-16-22(33-2)23(34-3)24(35-4)25(36-16)37-31-13-17-5-11-20(12-6-17)32-14-21(30-15-32)18-7-9-19(10-8-18)26(27,28)29/h5-16,22-25H,1-4H3/b31-13+/t16-,22-,23+,24+,25-/m0/s1
InChIKeySCYZBTDEHGZPLS-AGQSTXDSSA-N
MW519.52 g/mol
LogP4.70
Rot. Bonds8

About (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine

(E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 122576532) has the molecular formula C26H28F3N3O5 and a molecular weight of 519.52 g/mol. Its IUPAC name is (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
PubChem CID122576532
Molecular FormulaC26H28F3N3O5
Molecular Weight519.52 g/mol
Exact Mass519.20
IUPAC Name(E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-n3cnc(-c4ccc(C(F)(F)F)cc4)c3)cc2)[C@@H]1OC
InChIInChI=1S/C26H28F3N3O5/c1-16-22(33-2)23(34-3)24(35-4)25(36-16)37-31-13-17-5-11-20(12-6-17)32-14-21(30-15-32)18-7-9-19(10-8-18)26(27,28)29/h5-16,22-25H,1-4H3/b31-13+/t16-,22-,23+,24+,25-/m0/s1
InChIKeySCYZBTDEHGZPLS-AGQSTXDSSA-N
XLogP4.70
TPSA76.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The IUPAC name of (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 122576532) is (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.
What is the SMILES notation for (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The canonical SMILES for (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-n3cnc(-c4ccc(C(F)(F)F)cc4)c3)cc2)[C@@H]1OC.
What is the InChIKey of (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The InChIKey is SCYZBTDEHGZPLS-AGQSTXDSSA-N. The full InChI is InChI=1S/C26H28F3N3O5/c1-16-22(33-2)23(34-3)24(35-4)25(36-16)37-31-13-17-5-11-20(12-6-17)32-14-21(30-15-32)18-7-9-19(10-8-18)26(27,28)29/h5-16,22-25H,1-4H3/b31-13+/t16-,22-,23+,24+,25-/m0/s1.
What are the key properties of (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
(E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 519.52 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 122576532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).