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

C31H29ClN4O — CID 155560640

IUPAC(3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(Cc3cn(Cc4ccccc4Cl)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C31H29ClN4O/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+
InChIKeyDXGVAZNBBVFQGH-DPCVLPDWSA-N
MW509.05 g/mol
LogP6.15
Rot. Bonds6

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

(3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (PubChem CID 155560640) has the molecular formula C31H29ClN4O and a molecular weight of 509.05 g/mol. Its IUPAC name is (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
PubChem CID155560640
Molecular FormulaC31H29ClN4O
Molecular Weight509.05 g/mol
Exact Mass508.20
IUPAC Name(3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
SMILESCc1ccc(/C=C2\CN(Cc3cn(Cc4ccccc4Cl)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C31H29ClN4O/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+
InChIKeyDXGVAZNBBVFQGH-DPCVLPDWSA-N
XLogP6.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one (CID 155560640) is (3E,5E)-1-[[1-[(2-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-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is Cc1ccc(/C=C2\CN(Cc3cn(Cc4ccccc4Cl)nn3)C/C(=C\c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (3E,5E)-1-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
The InChIKey is DXGVAZNBBVFQGH-DPCVLPDWSA-N. The full InChI is InChI=1S/C31H29ClN4O/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-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-[[1-[(2-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-[(2-chlorophenyl)methyl]triazol-4-yl]methyl]-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 155560640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).