2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid

C31H32F3N3O4 — CID 171932643

About 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid

2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 171932643) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171932643
• Molecular Formula: C31H32F3N3O4
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)CCCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H31N3O2.C2HF3O2/c1-21(33)10-4-2-7-15-26(29-30-20-27(32-29)24-12-5-3-6-13-24)31-28(34)19-22-16-17-23-11-8-9-14-25(23)18-22;3-2(4,5)1(6)7/h3,5-6,8-9,11-14,16-18,20,26H,2,4,7,10,15,19H2,1H3,(H,30,32)(H,31,34);(H,6,7)/t26-;/m0./s1
• InChIKey: POUNXXLSXHFXIN-SNYZSRNZSA-N
• XLogP: 6.80
• TPSA: 112.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid (CID 171932643) is 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)CCCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is POUNXXLSXHFXIN-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H31N3O2.C2HF3O2/c1-21(33)10-4-2-7-15-26(29-30-20-27(32-29)24-12-5-3-6-13-24)31-28(34)19-22-16-17-23-11-8-9-14-25(23)18-22;3-2(4,5)1(6)7/h3,5-6,8-9,11-14,16-18,20,26H,2,4,7,10,15,19H2,1H3,(H,30,32)(H,31,34);(H,6,7)/t26-;/m0./s1.

What are the key properties of 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid?

2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 567.61 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).