1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)

C34H40F9N5O8 — CID 171923038

About 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)

1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171923038) has the molecular formula C34H40F9N5O8 and a molecular weight of 817.70 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 171923038
• Molecular Formula: C34H40F9N5O8
• Molecular Weight: 817.70 g/mol
• Exact Mass: 817.27
• IUPAC Name: 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cnc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37N5O2.3C2HF3O2/c1-3-23(34)10-5-4-6-12-25(32-28(35)20-13-15-33(2)16-14-20)27-30-19-26(31-27)22-17-21-9-7-8-11-24(21)29-18-22;3*3-2(4,5)1(6)7/h7-9,11,17-20,25H,3-6,10,12-16H2,1-2H3,(H,30,31)(H,32,35);3*(H,6,7)/t25-;;;/m0.../s1
• InChIKey: IIWXEUHAFKYPHL-VWIQTUQXSA-N
• XLogP: 6.95
• TPSA: 202.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.70
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
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-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 171923038) is 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) is CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2cnc3ccccc3c2)[nH]1.O=C(O)C(F)(F)F.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-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is IIWXEUHAFKYPHL-VWIQTUQXSA-N. The full InChI is InChI=1S/C28H37N5O2.3C2HF3O2/c1-3-23(34)10-5-4-6-12-25(32-28(35)20-13-15-33(2)16-14-20)27-30-19-26(31-27)22-17-21-9-7-8-11-24(21)29-18-22;3*3-2(4,5)1(6)7/h7-9,11,17-20,25H,3-6,10,12-16H2,1-2H3,(H,30,31)(H,32,35);3*(H,6,7)/t25-;;;/m0.../s1.

What are the key properties of 1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?

1-methyl-N-[(1S)-7-oxo-1-(5-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 817.70 g/mol, XLogP of 6.95, 11 rotatable bonds, 5 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-quinolin-3-yl-1H-imidazol-2-yl)nonyl]piperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171923038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).