N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate

C33H33F3N4O6 — CID 67267474

About N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate (PubChem CID 67267474) has the molecular formula C33H33F3N4O6 and a molecular weight of 638.64 g/mol. Its IUPAC name is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate
• PubChem CID: 67267474
• Molecular Formula: C33H33F3N4O6
• Molecular Weight: 638.64 g/mol
• Exact Mass: 638.24
• IUPAC Name: N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C31H32N4O4.C2HF3O2/c1-2-24(36)12-4-3-5-13-25(33-29(37)20-35-27-14-8-9-15-28(27)39-31(35)38)30-32-19-26(34-30)23-17-16-21-10-6-7-11-22(21)18-23;3-2(4,5)1(6)7/h6-11,14-19,25H,2-5,12-13,20H2,1H3,(H,32,34)(H,33,37);(H,6,7)/t25-;/m0./s1
• InChIKey: YMKHQAQHMRHGRM-UQIIZPHYSA-N
• XLogP: 4.64
• TPSA: 151.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
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-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate?

The IUPAC name of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate (CID 67267474) is N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate.

What is the SMILES notation for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate?

The canonical SMILES for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate is CCC(=O)CCCCC[C@H](NC(=O)Cn1c(=O)oc2ccccc21)c1[nH]c(-c2ccc3ccccc3c2)c[nH+]1.O=C([O-])C(F)(F)F.

What is the InChIKey of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate?

The InChIKey is YMKHQAQHMRHGRM-UQIIZPHYSA-N. The full InChI is InChI=1S/C31H32N4O4.C2HF3O2/c1-2-24(36)12-4-3-5-13-25(33-29(37)20-35-27-14-8-9-15-28(27)39-31(35)38)30-32-19-26(34-30)23-17-16-21-10-6-7-11-22(21)18-23;3-2(4,5)1(6)7/h6-11,14-19,25H,2-5,12-13,20H2,1H3,(H,32,34)(H,33,37);(H,6,7)/t25-;/m0./s1.

What are the key properties of N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate?

N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate has a molecular weight of 638.64 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-3-ium-2-yl)-7-oxononyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 67267474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).