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

C32H37F6N5O6 — CID 171932959

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

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171932959) has the molecular formula C32H37F6N5O6 and a molecular weight of 701.67 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171932959
• Molecular Formula: C32H37F6N5O6
• Molecular Weight: 701.67 g/mol
• Exact Mass: 701.26
• IUPAC Name: N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)CCCCC[C@H](NC(=O)C1CCCN(c2ccccn2)C1)c1ncc(-c2ccccc2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H35N5O2.2C2HF3O2/c1-21(34)11-4-2-7-15-24(27-30-19-25(31-27)22-12-5-3-6-13-22)32-28(35)23-14-10-18-33(20-23)26-16-8-9-17-29-26;2*3-2(4,5)1(6)7/h3,5-6,8-9,12-13,16-17,19,23-24H,2,4,7,10-11,14-15,18,20H2,1H3,(H,30,31)(H,32,35);2*(H,6,7)/t23?,24-;;/m0../s1
• InChIKey: XWJPWNVVJSQGHO-ABGFFBKXSA-N
• XLogP: 6.35
• TPSA: 165.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.67
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
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)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171932959) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-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]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)CCCCC[C@H](NC(=O)C1CCCN(c2ccccn2)C1)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]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XWJPWNVVJSQGHO-ABGFFBKXSA-N. The full InChI is InChI=1S/C28H35N5O2.2C2HF3O2/c1-21(34)11-4-2-7-15-24(27-30-19-25(31-27)22-12-5-3-6-13-22)32-28(35)23-14-10-18-33(20-23)26-16-8-9-17-29-26;2*3-2(4,5)1(6)7/h3,5-6,8-9,12-13,16-17,19,23-24H,2,4,7,10-11,14-15,18,20H2,1H3,(H,30,31)(H,32,35);2*(H,6,7)/t23?,24-;;/m0../s1.

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

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 701.67 g/mol, XLogP of 6.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-1-pyridin-2-ylpiperidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171932959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).