4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde

C20H16F3N3O2 — CID 143028784

About 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde

4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde (PubChem CID 143028784) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
• PubChem CID: 143028784
• Molecular Formula: C20H16F3N3O2
• Molecular Weight: 387.36 g/mol
• Exact Mass: 387.12
• IUPAC Name: 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
• SMILES: C/C=C(\C=C/c1nc2cc(Oc3ccnc(C=O)c3)ccc2n1C)C(F)(F)F
• InChI: InChI=1S/C20H16F3N3O2/c1-3-13(20(21,22)23)4-7-19-25-17-11-15(5-6-18(17)26(19)2)28-16-8-9-24-14(10-16)12-27/h3-12H,1-2H3/b7-4-,13-3+
• InChIKey: VKEFGMJOQFNWQO-TXPQKOLZSA-N
• XLogP: 5.09
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.36
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?

The IUPAC name of 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde (CID 143028784) is 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde.

What is the SMILES notation for 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?

The canonical SMILES for 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde is C/C=C(\C=C/c1nc2cc(Oc3ccnc(C=O)c3)ccc2n1C)C(F)(F)F.

What is the InChIKey of 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?

The InChIKey is VKEFGMJOQFNWQO-TXPQKOLZSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-3-13(20(21,22)23)4-7-19-25-17-11-15(5-6-18(17)26(19)2)28-16-8-9-24-14(10-16)12-27/h3-12H,1-2H3/b7-4-,13-3+.

What are the key properties of 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?

4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde has a molecular weight of 387.36 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde is sourced from PubChem (CID 143028784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).