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

C28H35F7N4O6 — CID 87331916

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

N-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (PubChem CID 87331916) has the molecular formula C28H35F7N4O6 and a molecular weight of 656.60 g/mol. Its IUPAC name is N-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: N-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• PubChem CID: 87331916
• Molecular Formula: C28H35F7N4O6
• Molecular Weight: 656.60 g/mol
• Exact Mass: 656.24
• IUPAC Name: N-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)
• SMILES: CC(=O)CCCCCC(NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc(F)cc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H33FN4O2.2C2HF3O2/c1-17(30)6-4-3-5-7-21(28-24(31)19-12-14-29(2)15-13-19)23-26-16-22(27-23)18-8-10-20(25)11-9-18;2*3-2(4,5)1(6)7/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,26,27)(H,28,31);2*(H,6,7)
• InChIKey: AJQGVSMBWIXXCH-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 159.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.60
LogP ≤ 5	-0.35
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-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The IUPAC name of N-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) (CID 87331916) is N-[1-[5-(4-fluorophenyl)-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-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for N-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is CC(=O)CCCCCC(NC(=O)C1CC[NH+](C)CC1)C1=NC=C(c2ccc(F)cc2)[NH2+]1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

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

The InChIKey is AJQGVSMBWIXXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2.2C2HF3O2/c1-17(30)6-4-3-5-7-21(28-24(31)19-12-14-29(2)15-13-19)23-26-16-22(27-23)18-8-10-20(25)11-9-18;2*3-2(4,5)1(6)7/h8-11,16,19,21H,3-7,12-15H2,1-2H3,(H,26,27)(H,28,31);2*(H,6,7).

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

N-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) has a molecular weight of 656.60 g/mol, XLogP of -0.35, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(4-fluorophenyl)-1H-imidazol-1-ium-2-yl]-7-oxooctyl]-1-methylpiperidin-1-ium-4-carboxamide;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87331916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).