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

C25H28F3N5O6 — CID 122576608

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

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine (PubChem CID 122576608) has the molecular formula C25H28F3N5O6 and a molecular weight of 551.52 g/mol. Its IUPAC name is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine.

Molecular Properties

• Compound Name: (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine
• PubChem CID: 122576608
• Molecular Formula: C25H28F3N5O6
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.20
• IUPAC Name: (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine
• SMILES: CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cn2)[C@@H]1OC
• InChI: InChI=1S/C25H28F3N5O6/c1-5-36-21-20(34-3)15(2)37-24(22(21)35-4)39-31-13-17-7-6-16(12-29-17)23-30-14-33(32-23)18-8-10-19(11-9-18)38-25(26,27)28/h6-15,20-22,24H,5H2,1-4H3/b31-13+/t15-,20-,21+,22+,24-/m0/s1
• InChIKey: UQNMKJNDORBMIR-LFQWXADFSA-N
• XLogP: 3.76
• TPSA: 111.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine?

The IUPAC name of (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine (CID 122576608) is (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]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-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine?

The canonical SMILES for (E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine is CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](O/N=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cn2)[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-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine?

The InChIKey is UQNMKJNDORBMIR-LFQWXADFSA-N. The full InChI is InChI=1S/C25H28F3N5O6/c1-5-36-21-20(34-3)15(2)37-24(22(21)35-4)39-31-13-17-7-6-16(12-29-17)23-30-14-33(32-23)18-8-10-19(11-9-18)38-25(26,27)28/h6-15,20-22,24H,5H2,1-4H3/b31-13+/t15-,20-,21+,22+,24-/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-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine?

(E)-N-[(2S,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-1-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine has a molecular weight of 551.52 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 11 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-[5-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-2-pyridinyl]methanimine is sourced from PubChem (CID 122576608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).