1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one

C17H17ClF3N4O2+ — CID 8574109

About 1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one

1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one (PubChem CID 8574109) has the molecular formula C17H17ClF3N4O2+ and a molecular weight of 401.80 g/mol. Its IUPAC name is 1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
• PubChem CID: 8574109
• Molecular Formula: C17H17ClF3N4O2+
• Molecular Weight: 401.80 g/mol
• Exact Mass: 401.10
• IUPAC Name: 1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
• SMILES: O=C(Cn1ccccc1=O)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C17H16ClF3N4O2/c18-13-9-12(17(19,20)21)10-22-16(13)24-7-5-23(6-8-24)15(27)11-25-4-2-1-3-14(25)26/h1-4,9-10H,5-8,11H2/p+1
• InChIKey: PCJRFLVQVFPAPV-UHFFFAOYSA-O
• XLogP: 1.68
• TPSA: 59.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.80
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one (CID 8574109) is 1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one.

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

The canonical SMILES for 1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one is O=C(Cn1ccccc1=O)N1CCN(c2[nH+]cc(C(F)(F)F)cc2Cl)CC1.

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

The InChIKey is PCJRFLVQVFPAPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClF3N4O2/c18-13-9-12(17(19,20)21)10-22-16(13)24-7-5-23(6-8-24)15(27)11-25-4-2-1-3-14(25)26/h1-4,9-10H,5-8,11H2/p+1.

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

1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one has a molecular weight of 401.80 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 8574109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).