3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

C27H31F4N3O5 — CID 134149376

About 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 134149376) has the molecular formula C27H31F4N3O5 and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134149376
• Molecular Formula: C27H31F4N3O5
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.22
• IUPAC Name: 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2ccc(F)cc2)C(=O)CO)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30FN3O3.C2HF3O2/c26-21-6-4-17(5-7-21)15-28(24(31)16-30)10-11-29-22-8-9-23(29)14-20(13-22)18-2-1-3-19(12-18)25(27)32;3-2(4,5)1(6)7/h1-7,12,20,22-23,30H,8-11,13-16H2,(H2,27,32);(H,6,7)/t20?,22-,23+
• InChIKey: XCHOQWNIURHOFS-XOFUCPPISA-N
• XLogP: 3.29
• TPSA: 124.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 134149376) is 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2ccc(F)cc2)C(=O)CO)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is XCHOQWNIURHOFS-XOFUCPPISA-N. The full InChI is InChI=1S/C25H30FN3O3.C2HF3O2/c26-21-6-4-17(5-7-21)15-28(24(31)16-30)10-11-29-22-8-9-23(29)14-20(13-22)18-2-1-3-19(12-18)25(27)32;3-2(4,5)1(6)7/h1-7,12,20,22-23,30H,8-11,13-16H2,(H2,27,32);(H,6,7)/t20?,22-,23+;.

What are the key properties of 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.55 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-8-[2-[(4-fluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134149376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).