N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

C17H26F3N5O2+2 — CID 8007055

About N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide

N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (PubChem CID 8007055) has the molecular formula C17H26F3N5O2+2 and a molecular weight of 389.42 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• PubChem CID: 8007055
• Molecular Formula: C17H26F3N5O2+2
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.20
• IUPAC Name: N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
• SMILES: CC[C@H](C)NC(=O)NC(=O)C[NH+]1CCN(c2ccc(C(F)(F)F)c[nH+]2)CC1
• InChI: InChI=1S/C17H24F3N5O2/c1-3-12(2)22-16(27)23-15(26)11-24-6-8-25(9-7-24)14-5-4-13(10-21-14)17(18,19)20/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,22,23,26,27)/p+2/t12-/m0/s1
• InChIKey: WITLAQDTOQGNOA-LBPRGKRZSA-P
• XLogP: -0.15
• TPSA: 80.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.42
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide (CID 8007055) is N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide.

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

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

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

The InChIKey is WITLAQDTOQGNOA-LBPRGKRZSA-P. The full InChI is InChI=1S/C17H24F3N5O2/c1-3-12(2)22-16(27)23-15(26)11-24-6-8-25(9-7-24)14-5-4-13(10-21-14)17(18,19)20/h4-5,10,12H,3,6-9,11H2,1-2H3,(H2,22,23,26,27)/p+2/t12-/m0/s1.

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

N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 389.42 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8007055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).