N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

C18H23F3N4OS+2 — CID 9288366

About N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9288366) has the molecular formula C18H23F3N4OS+2 and a molecular weight of 400.47 g/mol. Its IUPAC name is N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• PubChem CID: 9288366
• Molecular Formula: C18H23F3N4OS+2
• Molecular Weight: 400.47 g/mol
• Exact Mass: 400.15
• IUPAC Name: N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• SMILES: C[C@@H](NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)c1cccs1
• InChI: InChI=1S/C18H21F3N4OS/c1-13(15-3-2-10-27-15)23-17(26)12-24-6-8-25(9-7-24)16-5-4-14(11-22-16)18(19,20)21/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,26)/p+2/t13-/m1/s1
• InChIKey: HEHJTYXRQHCSAB-CYBMUJFWSA-P
• XLogP: 1.16
• TPSA: 50.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.47
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (CID 9288366) is N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

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

The canonical SMILES for N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is C[C@@H](NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1)c1cccs1.

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

The InChIKey is HEHJTYXRQHCSAB-CYBMUJFWSA-P. The full InChI is InChI=1S/C18H21F3N4OS/c1-13(15-3-2-10-27-15)23-17(26)12-24-6-8-25(9-7-24)16-5-4-14(11-22-16)18(19,20)21/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,26)/p+2/t13-/m1/s1.

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

N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 400.47 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-thiophen-2-ylethyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9288366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).