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

C30H26F6N4O3 — CID 169271114

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

4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 169271114) has the molecular formula C30H26F6N4O3 and a molecular weight of 604.55 g/mol. Its IUPAC name is 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
• PubChem CID: 169271114
• Molecular Formula: C30H26F6N4O3
• Molecular Weight: 604.55 g/mol
• Exact Mass: 604.19
• IUPAC Name: 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
• SMILES: CCOc1cncc(C#Cc2cc(C(=O)N3CCN(c4ccc(C(=O)NCC(F)(F)F)cc4)CC3)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C30H26F6N4O3/c1-2-43-26-15-21(17-37-18-26)4-3-20-13-23(16-24(14-20)30(34,35)36)28(42)40-11-9-39(10-12-40)25-7-5-22(6-8-25)27(41)38-19-29(31,32)33/h5-8,13-18H,2,9-12,19H2,1H3,(H,38,41)
• InChIKey: XWNMJGPPZYSNIF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.55
LogP ≤ 5	5.15
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-(2,2,2-trifluoroethyl)benzamide?

The IUPAC name of 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 169271114) is 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

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

The canonical SMILES for 4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is CCOc1cncc(C#Cc2cc(C(=O)N3CCN(c4ccc(C(=O)NCC(F)(F)F)cc4)CC3)cc(C(F)(F)F)c2)c1.

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

The InChIKey is XWNMJGPPZYSNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N4O3/c1-2-43-26-15-21(17-37-18-26)4-3-20-13-23(16-24(14-20)30(34,35)36)28(42)40-11-9-39(10-12-40)25-7-5-22(6-8-25)27(41)38-19-29(31,32)33/h5-8,13-18H,2,9-12,19H2,1H3,(H,38,41).

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

4-[4-[3-[2-(5-ethoxy-3-pyridinyl)ethynyl]-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 604.55 g/mol, XLogP of 5.15, 6 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-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 169271114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).