3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

C28H33F6N3O5 — CID 175832184

About 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175832184) has the molecular formula C28H33F6N3O5 and a molecular weight of 605.58 g/mol. Its IUPAC name is 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175832184
• Molecular Formula: C28H33F6N3O5
• Molecular Weight: 605.58 g/mol
• Exact Mass: 605.23
• IUPAC Name: 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC(=O)c1cccc(C2CC3CCC(C2)N3CCCNCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H31N3O.2C2HF3O2/c25-24(28)20-9-4-8-19(14-20)21-15-22-10-11-23(16-21)27(22)13-5-12-26-17-18-6-2-1-3-7-18;2*3-2(4,5)1(6)7/h1-4,6-9,14,21-23,26H,5,10-13,15-17H2,(H2,25,28);2*(H,6,7)
• InChIKey: ZZCHDIBWFULCSN-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 175832184) is 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is NC(=O)c1cccc(C2CC3CCC(C2)N3CCCNCc2ccccc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZZCHDIBWFULCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O.2C2HF3O2/c25-24(28)20-9-4-8-19(14-20)21-15-22-10-11-23(16-21)27(22)13-5-12-26-17-18-6-2-1-3-7-18;2*3-2(4,5)1(6)7/h1-4,6-9,14,21-23,26H,5,10-13,15-17H2,(H2,25,28);2*(H,6,7).

What are the key properties of 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?

3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 605.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[3-(benzylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175832184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).