4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid

C25H31F7N6O5 — CID 87800265

About 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid

4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87800265) has the molecular formula C25H31F7N6O5 and a molecular weight of 628.55 g/mol. Its IUPAC name is 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87800265
• Molecular Formula: C25H31F7N6O5
• Molecular Weight: 628.55 g/mol
• Exact Mass: 628.22
• IUPAC Name: 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)N3CCN(CCO)CC3)c2CCCCCF)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30F4N6O3.C2HF3O2/c24-9-3-1-2-4-19-20(22(36)32-12-10-31(11-13-32)14-15-34)29-30-33(19)18-7-5-17(6-8-18)21(35)28-16-23(25,26)27;3-2(4,5)1(6)7/h5-8,34H,1-4,9-16H2,(H,28,35);(H,6,7)
• InChIKey: JBDFEBCEGASTDH-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.55
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid (CID 87800265) is 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(NCC(F)(F)F)c1ccc(-n2nnc(C(=O)N3CCN(CCO)CC3)c2CCCCCF)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is JBDFEBCEGASTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N6O3.C2HF3O2/c24-9-3-1-2-4-19-20(22(36)32-12-10-31(11-13-32)14-15-34)29-30-33(19)18-7-5-17(6-8-18)21(35)28-16-23(25,26)27;3-2(4,5)1(6)7/h5-8,34H,1-4,9-16H2,(H,28,35);(H,6,7).

What are the key properties of 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid?

4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 628.55 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-fluoropentyl)-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87800265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).