4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide

C31H31F3N4O3 — CID 169272742

About 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide

4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide (PubChem CID 169272742) has the molecular formula C31H31F3N4O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
• PubChem CID: 169272742
• Molecular Formula: C31H31F3N4O3
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.23
• IUPAC Name: 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide
• SMILES: CCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(C#Cc4cncc(OCC)c4)cc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C31H31F3N4O3/c1-3-11-36-29(39)24-7-9-27(10-8-24)37-12-14-38(15-13-37)30(40)25-16-22(17-26(19-25)31(32,33)34)5-6-23-18-28(41-4-2)21-35-20-23/h7-10,16-21H,3-4,11-15H2,1-2H3,(H,36,39)
• InChIKey: UHFCIBMXBPCBTJ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide?

The IUPAC name of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide (CID 169272742) is 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide.

What is the SMILES notation for 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide?

The canonical SMILES for 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(C#Cc4cncc(OCC)c4)cc(C(F)(F)F)c3)CC2)cc1.

What is the InChIKey of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide?

The InChIKey is UHFCIBMXBPCBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3/c1-3-11-36-29(39)24-7-9-27(10-8-24)37-12-14-38(15-13-37)30(40)25-16-22(17-26(19-25)31(32,33)34)5-6-23-18-28(41-4-2)21-35-20-23/h7-10,16-21H,3-4,11-15H2,1-2H3,(H,36,39).

What are the key properties of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide?

4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide has a molecular weight of 564.61 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-propylbenzamide is sourced from PubChem (CID 169272742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).