1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine

C26H35FN4O — CID 146631281

About 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine

1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine (PubChem CID 146631281) has the molecular formula C26H35FN4O and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine.

Molecular Properties

• Compound Name: 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine
• PubChem CID: 146631281
• Molecular Formula: C26H35FN4O
• Molecular Weight: 438.59 g/mol
• Exact Mass: 438.28
• IUPAC Name: 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine
• SMILES: C=C(Cn1cc(CN2CCC(c3cccc(OC)c3)CC2)nn1)/C(F)=C\C=C/C(C)CC
• InChI: InChI=1S/C26H35FN4O/c1-5-20(2)8-6-11-26(27)21(3)17-31-19-24(28-29-31)18-30-14-12-22(13-15-30)23-9-7-10-25(16-23)32-4/h6-11,16,19-20,22H,3,5,12-15,17-18H2,1-2,4H3/b8-6-,26-11+
• InChIKey: YWHZFOWWNBFZEU-RTGCKBBKSA-N
• XLogP: 5.68
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine?

The IUPAC name of 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine (CID 146631281) is 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine.

What is the SMILES notation for 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine?

The canonical SMILES for 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine is C=C(Cn1cc(CN2CCC(c3cccc(OC)c3)CC2)nn1)/C(F)=C\C=C/C(C)CC.

What is the InChIKey of 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine?

The InChIKey is YWHZFOWWNBFZEU-RTGCKBBKSA-N. The full InChI is InChI=1S/C26H35FN4O/c1-5-20(2)8-6-11-26(27)21(3)17-31-19-24(28-29-31)18-30-14-12-22(13-15-30)23-9-7-10-25(16-23)32-4/h6-11,16,19-20,22H,3,5,12-15,17-18H2,1-2,4H3/b8-6-,26-11+.

What are the key properties of 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine?

1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine has a molecular weight of 438.59 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3E,5Z)-3-fluoro-7-methyl-2-methylidenenona-3,5-dienyl]triazol-4-yl]methyl]-4-(3-methoxyphenyl)piperidine is sourced from PubChem (CID 146631281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).