2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde

C31H43F3N6O2 — CID 143028783

About 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde

2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde (PubChem CID 143028783) has the molecular formula C31H43F3N6O2 and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
• PubChem CID: 143028783
• Molecular Formula: C31H43F3N6O2
• Molecular Weight: 588.72 g/mol
• Exact Mass: 588.34
• IUPAC Name: 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;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.CN.CNCCN1C(C)CCCC1C
• InChI: InChI=1S/C20H16F3N3O2.C10H22N2.CH5N/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;1-9-5-4-6-10(2)12(9)8-7-11-3;1-2/h3-12H,1-2H3;9-11H,4-8H2,1-3H3;2H2,1H3/b7-4-,13-3+
• InChIKey: CSHQCIKRUIUEJJ-ALHAEPFESA-N
• XLogP: 6.14
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.72
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?

The IUPAC name of 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde (CID 143028783) is 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde.

What is the SMILES notation for 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?

The canonical SMILES for 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;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.CN.CNCCN1C(C)CCCC1C.

What is the InChIKey of 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?

The InChIKey is CSHQCIKRUIUEJJ-ALHAEPFESA-N. The full InChI is InChI=1S/C20H16F3N3O2.C10H22N2.CH5N/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;1-9-5-4-6-10(2)12(9)8-7-11-3;1-2/h3-12H,1-2H3;9-11H,4-8H2,1-3H3;2H2,1H3/b7-4-,13-3+;;.

What are the key properties of 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde?

2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde has a molecular weight of 588.72 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylpiperidin-1-yl)-N-methylethanamine;methanamine;4-[1-methyl-2-[(1Z,3E)-3-(trifluoromethyl)penta-1,3-dienyl]benzimidazol-5-yl]oxypyridine-2-carbaldehyde is sourced from PubChem (CID 143028783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).