3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

C30H38F3N3O5 — CID 134147577

About 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 134147577) has the molecular formula C30H38F3N3O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 134147577
• Molecular Formula: C30H38F3N3O5
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.28
• IUPAC Name: 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(O)C(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H37N3O3.C2HF3O2/c1-28(2,34)27(33)30(19-20-8-4-3-5-9-20)14-7-15-31-24-12-13-25(31)18-23(17-24)21-10-6-11-22(16-21)26(29)32;3-2(4,5)1(6)7/h3-6,8-11,16,23-25,34H,7,12-15,17-19H2,1-2H3,(H2,29,32);(H,6,7)/t23?,24-,25+
• InChIKey: LMWABJMDSZKVJZ-BUSKMMPHSA-N
• XLogP: 4.32
• TPSA: 124.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 134147577) is 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is CC(C)(O)C(=O)N(CCCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is LMWABJMDSZKVJZ-BUSKMMPHSA-N. The full InChI is InChI=1S/C28H37N3O3.C2HF3O2/c1-28(2,34)27(33)30(19-20-8-4-3-5-9-20)14-7-15-31-24-12-13-25(31)18-23(17-24)21-10-6-11-22(16-21)26(29)32;3-2(4,5)1(6)7/h3-6,8-11,16,23-25,34H,7,12-15,17-19H2,1-2H3,(H2,29,32);(H,6,7)/t23?,24-,25+;.

What are the key properties of 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 577.64 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-8-[3-[benzyl-(2-hydroxy-2-methylpropanoyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134147577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).