N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

C32H39F6N3O6 — CID 171932109

About N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171932109) has the molecular formula C32H39F6N3O6 and a molecular weight of 675.67 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171932109
• Molecular Formula: C32H39F6N3O6
• Molecular Weight: 675.67 g/mol
• Exact Mass: 675.27
• IUPAC Name: N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1cc(-c2ccccc2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37N3O2.2C2HF3O2/c1-2-24(32)11-7-4-8-12-25(30-27(33)28-14-18-31(19-15-28)20-16-28)26-21-23(13-17-29-26)22-9-5-3-6-10-22;2*3-2(4,5)1(6)7/h3,5-6,9-10,13,17,21,25H,2,4,7-8,11-12,14-16,18-20H2,1H3,(H,30,33);2*(H,6,7)/t25-;;/m0../s1
• InChIKey: WHJPJMLXCZCNPH-WLOLSGMKSA-N
• XLogP: 6.59
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.67
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
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-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 171932109) is N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1cc(-c2ccccc2)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WHJPJMLXCZCNPH-WLOLSGMKSA-N. The full InChI is InChI=1S/C28H37N3O2.2C2HF3O2/c1-2-24(32)11-7-4-8-12-25(30-27(33)28-14-18-31(19-15-28)20-16-28)26-21-23(13-17-29-26)22-9-5-3-6-10-22;2*3-2(4,5)1(6)7/h3,5-6,9-10,13,17,21,25H,2,4,7-8,11-12,14-16,18-20H2,1H3,(H,30,33);2*(H,6,7)/t25-;;/m0../s1.

What are the key properties of N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 675.67 g/mol, XLogP of 6.59, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-7-oxo-1-(4-phenyl-2-pyridinyl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171932109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).