2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide

C32H40N6O2 — CID 147851102

About 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide

2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide (PubChem CID 147851102) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide
• PubChem CID: 147851102
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide
• SMILES: CCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(N3NC(c4ccccc4)N(C(C)C)C3=O)cc2)CC1
• InChI: InChI=1S/C32H40N6O2/c1-4-19-33-31(39)29(25-11-7-5-8-12-25)36-22-20-35(21-23-36)27-15-17-28(18-16-27)38-32(40)37(24(2)3)30(34-38)26-13-9-6-10-14-26/h5-18,24,29-30,34H,4,19-23H2,1-3H3,(H,33,39)
• InChIKey: HUVKWIVISTZCGS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 71.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide?

The IUPAC name of 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide (CID 147851102) is 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide.

What is the SMILES notation for 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide?

The canonical SMILES for 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide is CCCNC(=O)C(c1ccccc1)N1CCN(c2ccc(N3NC(c4ccccc4)N(C(C)C)C3=O)cc2)CC1.

What is the InChIKey of 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide?

The InChIKey is HUVKWIVISTZCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-4-19-33-31(39)29(25-11-7-5-8-12-25)36-22-20-35(21-23-36)27-15-17-28(18-16-27)38-32(40)37(24(2)3)30(34-38)26-13-9-6-10-14-26/h5-18,24,29-30,34H,4,19-23H2,1-3H3,(H,33,39).

What are the key properties of 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide?

2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide has a molecular weight of 540.71 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-oxo-3-phenyl-4-propan-2-yl-1,2,4-triazolidin-1-yl)phenyl]piperazin-1-yl]-2-phenyl-N-propylacetamide is sourced from PubChem (CID 147851102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).