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

C27H27F6N3O6 — CID 122576427

IUPAC(E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-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(-c3cn(-c4ccc(OC(F)(F)F)c(C(F)(F)F)c4)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C27H27F6N3O6/c1-15-22(37-2)23(38-3)24(39-4)25(40-15)42-35-12-16-5-7-17(8-6-16)20-13-36(14-34-20)18-9-10-21(41-27(31,32)33)19(11-18)26(28,29)30/h5-15,22-25H,1-4H3/b35-12+/t15-,22-,23+,24+,25-/m0/s1
InChIKeyUOMGAFWVEDQYIK-BYRZWMFXSA-N
MW603.52 g/mol
LogP5.60
Rot. Bonds9

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

(E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 122576427) has the molecular formula C27H27F6N3O6 and a molecular weight of 603.52 g/mol. Its IUPAC name is (E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

Compound Name(E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
PubChem CID122576427
Molecular FormulaC27H27F6N3O6
Molecular Weight603.52 g/mol
Exact Mass603.18
IUPAC Name(E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-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(-c3cn(-c4ccc(OC(F)(F)F)c(C(F)(F)F)c4)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C27H27F6N3O6/c1-15-22(37-2)23(38-3)24(39-4)25(40-15)42-35-12-16-5-7-17(8-6-16)20-13-36(14-34-20)18-9-10-21(41-27(31,32)33)19(11-18)26(28,29)30/h5-15,22-25H,1-4H3/b35-12+/t15-,22-,23+,24+,25-/m0/s1
InChIKeyUOMGAFWVEDQYIK-BYRZWMFXSA-N
XLogP5.60
TPSA85.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.52
LogP ≤ 55.60
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)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-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-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The IUPAC name of (E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 122576427) is (E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-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-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The canonical SMILES for (E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-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(-c3cn(-c4ccc(OC(F)(F)F)c(C(F)(F)F)c4)cn3)cc2)[C@@H]1OC.
What is the InChIKey of (E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The InChIKey is UOMGAFWVEDQYIK-BYRZWMFXSA-N. The full InChI is InChI=1S/C27H27F6N3O6/c1-15-22(37-2)23(38-3)24(39-4)25(40-15)42-35-12-16-5-7-17(8-6-16)20-13-36(14-34-20)18-9-10-21(41-27(31,32)33)19(11-18)26(28,29)30/h5-15,22-25H,1-4H3/b35-12+/t15-,22-,23+,24+,25-/m0/s1.
What are the key properties of (E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
(E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine has a molecular weight of 603.52 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine is sourced from PubChem (CID 122576427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).