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

C31H29ClN4O — CID 155557435

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

(3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 155557435) has the molecular formula C31H29ClN4O and a molecular weight of 509.05 g/mol. Its IUPAC name is (3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
• PubChem CID: 155557435
• Molecular Formula: C31H29ClN4O
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.20
• IUPAC Name: (3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
• SMILES: Cc1ccc(/C=C2\CN(Cc3cn(Cc4cccc(Cl)c4)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
• InChI: InChI=1S/C31H29ClN4O/c1-22-6-10-24(11-7-22)14-27-18-35(19-28(31(27)37)15-25-12-8-23(2)9-13-25)20-30-21-36(34-33-30)17-26-4-3-5-29(32)16-26/h3-16,21H,17-20H2,1-2H3/b27-14+,28-15+
• InChIKey: ZRRMERATWYBAJZ-VNRWOIRSSA-N
• XLogP: 6.15
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	6.15
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-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?

The IUPAC name of (3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (CID 155557435) is (3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

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

The canonical SMILES for (3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(/C=C2\CN(Cc3cn(Cc4cccc(Cl)c4)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.

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

The InChIKey is ZRRMERATWYBAJZ-VNRWOIRSSA-N. The full InChI is InChI=1S/C31H29ClN4O/c1-22-6-10-24(11-7-22)14-27-18-35(19-28(31(27)37)15-25-12-8-23(2)9-13-25)20-30-21-36(34-33-30)17-26-4-3-5-29(32)16-26/h3-16,21H,17-20H2,1-2H3/b27-14+,28-15+.

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

(3E,5E)-1-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one has a molecular weight of 509.05 g/mol, XLogP of 6.15, 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-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 155557435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).