(3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one

C31H29FN4O — CID 154730858

About (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one

(3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 154730858) has the molecular formula C31H29FN4O and a molecular weight of 492.60 g/mol. Its IUPAC name is (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
• PubChem CID: 154730858
• Molecular Formula: C31H29FN4O
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.23
• IUPAC Name: (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
• SMILES: Cc1ccc(/C=C2\CN(Cc3cn(Cc4ccccc4F)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C31H29FN4O/c1-22-7-11-24(12-8-22)15-27-17-35(18-28(31(27)37)16-25-13-9-23(2)10-14-25)20-29-21-36(34-33-29)19-26-5-3-4-6-30(26)32/h3-16,21H,17-20H2,1-2H3/b27-15+,28-16+
• InChIKey: YHWZDCHFTZTNIV-DPCVLPDWSA-N
• XLogP: 5.63
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?

The IUPAC name of (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (CID 154730858) is (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

What is the SMILES notation for (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?

The canonical SMILES for (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(/C=C2\CN(Cc3cn(Cc4ccccc4F)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.

What is the InChIKey of (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?

The InChIKey is YHWZDCHFTZTNIV-DPCVLPDWSA-N. The full InChI is InChI=1S/C31H29FN4O/c1-22-7-11-24(12-8-22)15-27-17-35(18-28(31(27)37)16-25-13-9-23(2)10-14-25)20-29-21-36(34-33-29)19-26-5-3-4-6-30(26)32/h3-16,21H,17-20H2,1-2H3/b27-15+,28-16+.

What are the key properties of (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?

(3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 492.60 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-1-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 154730858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).