6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)

C29H28F9N5O7 — CID 90000563

About 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)

6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 90000563) has the molecular formula C29H28F9N5O7 and a molecular weight of 729.55 g/mol. Its IUPAC name is 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 90000563
• Molecular Formula: C29H28F9N5O7
• Molecular Weight: 729.55 g/mol
• Exact Mass: 729.18
• IUPAC Name: 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1cc[nH+]c(N2CC[NH+](C)CC2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C25H26F3N5O3.2C2HF3O2/c1-17-3-8-21(23(34)30-19-4-6-20(7-5-19)36-25(26,27)28)24(35)33(17)16-18-9-10-29-22(15-18)32-13-11-31(2)12-14-32;2*3-2(4,5)1(6)7/h3-10,15H,11-14,16H2,1-2H3,(H,30,34);2*(H,6,7)
• InChIKey: YIPCIUHCPDSMOW-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 162.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.55
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate) (CID 90000563) is 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate) is Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c(=O)n1Cc1cc[nH+]c(N2CC[NH+](C)CC2)c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is YIPCIUHCPDSMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3.2C2HF3O2/c1-17-3-8-21(23(34)30-19-4-6-20(7-5-19)36-25(26,27)28)24(35)33(17)16-18-9-10-29-22(15-18)32-13-11-31(2)12-14-32;2*3-2(4,5)1(6)7/h3-10,15H,11-14,16H2,1-2H3,(H,30,34);2*(H,6,7).

What are the key properties of 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate)?

6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 729.55 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-1-[[2-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-4-yl]methyl]-2-oxo-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 90000563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).