N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

C19H22ClF3N4O+2 — CID 9288424

About N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9288424) has the molecular formula C19H22ClF3N4O+2 and a molecular weight of 414.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• PubChem CID: 9288424
• Molecular Formula: C19H22ClF3N4O+2
• Molecular Weight: 414.86 g/mol
• Exact Mass: 414.14
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• SMILES: O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)NCc1ccccc1Cl
• InChI: InChI=1S/C19H20ClF3N4O/c20-16-4-2-1-3-14(16)11-25-18(28)13-26-7-9-27(10-8-26)17-6-5-15(12-24-17)19(21,22)23/h1-6,12H,7-11,13H2,(H,25,28)/p+2
• InChIKey: YLICPNVIBMFZLE-UHFFFAOYSA-P
• XLogP: 1.19
• TPSA: 50.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.86
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (CID 9288424) is N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)NCc1ccccc1Cl.

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

The InChIKey is YLICPNVIBMFZLE-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H20ClF3N4O/c20-16-4-2-1-3-14(16)11-25-18(28)13-26-7-9-27(10-8-26)17-6-5-15(12-24-17)19(21,22)23/h1-6,12H,7-11,13H2,(H,25,28)/p+2.

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

N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 414.86 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9288424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).