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

C26H28F3N3O6 — CID 86633388

IUPAC1-[4-[1-[4-(trifluoromethoxy)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](ON=Cc2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C26H28F3N3O6/c1-16-22(33-2)23(34-3)24(35-4)25(36-16)38-31-13-17-5-7-18(8-6-17)21-14-32(15-30-21)19-9-11-20(12-10-19)37-26(27,28)29/h5-16,22-25H,1-4H3/t16-,22-,23+,24+,25-/m0/s1
InChIKeyANCROBGVHUSJLQ-VSLDUNKGSA-N
MW535.52 g/mol
LogP4.58
Rot. Bonds9

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

1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (PubChem CID 86633388) has the molecular formula C26H28F3N3O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is 1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine.

Molecular Properties

Compound Name1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine
PubChem CID86633388
Molecular FormulaC26H28F3N3O6
Molecular Weight535.52 g/mol
Exact Mass535.19
IUPAC Name1-[4-[1-[4-(trifluoromethoxy)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](ON=Cc2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)[C@@H]1OC
InChIInChI=1S/C26H28F3N3O6/c1-16-22(33-2)23(34-3)24(35-4)25(36-16)38-31-13-17-5-7-18(8-6-17)21-14-32(15-30-21)19-9-11-20(12-10-19)37-26(27,28)29/h5-16,22-25H,1-4H3/t16-,22-,23+,24+,25-/m0/s1
InChIKeyANCROBGVHUSJLQ-VSLDUNKGSA-N
XLogP4.58
TPSA85.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The IUPAC name of 1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine (CID 86633388) is 1-[4-[1-[4-(trifluoromethoxy)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 1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The canonical SMILES for 1-[4-[1-[4-(trifluoromethoxy)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](ON=Cc2ccc(-c3cn(-c4ccc(OC(F)(F)F)cc4)cn3)cc2)[C@@H]1OC.
What is the InChIKey of 1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
The InChIKey is ANCROBGVHUSJLQ-VSLDUNKGSA-N. The full InChI is InChI=1S/C26H28F3N3O6/c1-16-22(33-2)23(34-3)24(35-4)25(36-16)38-31-13-17-5-7-18(8-6-17)21-14-32(15-30-21)19-9-11-20(12-10-19)37-26(27,28)29/h5-16,22-25H,1-4H3/t16-,22-,23+,24+,25-/m0/s1.
What are the key properties of 1-[4-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-N-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxymethanimine?
1-[4-[1-[4-(trifluoromethoxy)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 535.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[4-(trifluoromethoxy)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 86633388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).