N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

C28H34F8N4O6 — CID 87332161

About N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)

N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87332161) has the molecular formula C28H34F8N4O6 and a molecular weight of 674.59 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87332161
• Molecular Formula: C28H34F8N4O6
• Molecular Weight: 674.59 g/mol
• Exact Mass: 674.24
• IUPAC Name: N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc(F)c(F)c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H32F2N4O2.2C2HF3O2/c1-16(31)6-4-3-5-7-21(29-24(32)17-10-12-30(2)13-11-17)23-27-15-22(28-23)18-8-9-19(25)20(26)14-18;2*3-2(4,5)1(6)7/h8-9,14-15,17,21H,3-7,10-13H2,1-2H3,(H,27,28)(H,29,32);2*(H,6,7)/t21-;;/m0../s1
• InChIKey: MEJPFAXVWFJSCS-FGJQBABTSA-N
• XLogP: -0.22
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.59
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87332161) is N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCC[C@H](NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc(F)c(F)c2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The InChIKey is MEJPFAXVWFJSCS-FGJQBABTSA-N. The full InChI is InChI=1S/C24H32F2N4O2.2C2HF3O2/c1-16(31)6-4-3-5-7-21(29-24(32)17-10-12-30(2)13-11-17)23-27-15-22(28-23)18-8-9-19(25)20(26)14-18;2*3-2(4,5)1(6)7/h8-9,14-15,17,21H,3-7,10-13H2,1-2H3,(H,27,28)(H,29,32);2*(H,6,7)/t21-;;/m0../s1.

What are the key properties of N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 674.59 g/mol, XLogP of -0.22, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(3,4-difluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87332161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).