N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H28F6N4O6 — CID 171932958

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171932958) has the molecular formula C27H28F6N4O6 and a molecular weight of 618.53 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171932958
• Molecular Formula: C27H28F6N4O6
• Molecular Weight: 618.53 g/mol
• Exact Mass: 618.19
• IUPAC Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)c1cccnc1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26N4O2.2C2HF3O2/c1-17(28)9-4-2-7-13-20(27-23(29)19-12-8-14-24-15-19)22-25-16-21(26-22)18-10-5-3-6-11-18;2*3-2(4,5)1(6)7/h3,5-6,8,10-12,14-16,20H,2,4,7,9,13H2,1H3,(H,25,26)(H,27,29);2*(H,6,7)/t20-;;/m0../s1
• InChIKey: UWOZAUVMEZKPPY-FJSYBICCSA-N
• XLogP: 5.75
• TPSA: 162.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171932958) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)CCCCC[C@H](NC(=O)c1cccnc1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is UWOZAUVMEZKPPY-FJSYBICCSA-N. The full InChI is InChI=1S/C23H26N4O2.2C2HF3O2/c1-17(28)9-4-2-7-13-20(27-23(29)19-12-8-14-24-15-19)22-25-16-21(26-22)18-10-5-3-6-11-18;2*3-2(4,5)1(6)7/h3,5-6,8,10-12,14-16,20H,2,4,7,9,13H2,1H3,(H,25,26)(H,27,29);2*(H,6,7)/t20-;;/m0../s1.

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

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 618.53 g/mol, XLogP of 5.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171932958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).