3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

C29H42F3N3O6 — CID 175832233

About 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid

3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175832233) has the molecular formula C29H42F3N3O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175832233
• Molecular Formula: C29H42F3N3O6
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.30
• IUPAC Name: 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(CO)(CO)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H41N3O4.C2HF3O2/c1-27(17-31,18-32)26(34)29(16-19-5-2-3-6-19)11-12-30-23-9-10-24(30)15-22(14-23)20-7-4-8-21(13-20)25(28)33;3-2(4,5)1(6)7/h4,7-8,13,19,22-24,31-32H,2-3,5-6,9-12,14-18H2,1H3,(H2,28,33);(H,6,7)
• InChIKey: NOFXLBHFXLIWHG-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 144.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid (CID 175832233) is 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is CC(CO)(CO)C(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is NOFXLBHFXLIWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4.C2HF3O2/c1-27(17-31,18-32)26(34)29(16-19-5-2-3-6-19)11-12-30-23-9-10-24(30)15-22(14-23)20-7-4-8-21(13-20)25(28)33;3-2(4,5)1(6)7/h4,7-8,13,19,22-24,31-32H,2-3,5-6,9-12,14-18H2,1H3,(H2,28,33);(H,6,7).

What are the key properties of 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid?

3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.66 g/mol, XLogP of 3.14, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175832233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).