1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C29H34F6N6O6 — CID 171928522

About 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171928522) has the molecular formula C29H34F6N6O6 and a molecular weight of 676.62 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171928522
• Molecular Formula: C29H34F6N6O6
• Molecular Weight: 676.62 g/mol
• Exact Mass: 676.24
• IUPAC Name: 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cnc3ccccc3n2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32N6O2.2C2HF3O2/c1-3-18(32)9-5-4-6-12-21(30-25(33)17-15-31(2)16-17)24-27-14-23(29-24)22-13-26-19-10-7-8-11-20(19)28-22;2*3-2(4,5)1(6)7/h7-8,10-11,13-14,17,21H,3-6,9,12,15-16H2,1-2H3,(H,27,29)(H,30,33);2*(H,6,7)/t21-;;/m0../s1
• InChIKey: UQCSUXHTVOUVQX-FGJQBABTSA-N
• XLogP: 4.93
• TPSA: 178.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.62
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171928522) is 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cnc3ccccc3n2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is UQCSUXHTVOUVQX-FGJQBABTSA-N. The full InChI is InChI=1S/C25H32N6O2.2C2HF3O2/c1-3-18(32)9-5-4-6-12-21(30-25(33)17-15-31(2)16-17)24-27-14-23(29-24)22-13-26-19-10-7-8-11-20(19)28-22;2*3-2(4,5)1(6)7/h7-8,10-11,13-14,17,21H,3-6,9,12,15-16H2,1-2H3,(H,27,29)(H,30,33);2*(H,6,7)/t21-;;/m0../s1.

What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 676.62 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1S)-7-oxo-1-(5-quinoxalin-2-yl-1H-imidazol-2-yl)nonyl]azetidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171928522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).