2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide

C17H26ClF3N4O+2 — CID 8908437

About 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide

2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide (PubChem CID 8908437) has the molecular formula C17H26ClF3N4O+2 and a molecular weight of 394.87 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
• PubChem CID: 8908437
• Molecular Formula: C17H26ClF3N4O+2
• Molecular Weight: 394.87 g/mol
• Exact Mass: 394.17
• IUPAC Name: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
• SMILES: CC(C)CCNC(=O)C[NH+]1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C17H24ClF3N4O/c1-12(2)3-4-22-15(26)11-24-5-7-25(8-6-24)16-14(18)9-13(10-23-16)17(19,20)21/h9-10,12H,3-8,11H2,1-2H3,(H,22,26)/p+2
• InChIKey: KDEDOXNAOQIYTI-UHFFFAOYSA-P
• XLogP: 1.04
• TPSA: 50.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.87
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?

The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide (CID 8908437) is 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide.

What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?

The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)C[NH+]1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.

What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?

The InChIKey is KDEDOXNAOQIYTI-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H24ClF3N4O/c1-12(2)3-4-22-15(26)11-24-5-7-25(8-6-24)16-14(18)9-13(10-23-16)17(19,20)21/h9-10,12H,3-8,11H2,1-2H3,(H,22,26)/p+2.

What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide?

2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 394.87 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 8908437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).