3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C25H29F2N3O3 — CID 67183266

About 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183266) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• PubChem CID: 67183266
• Molecular Formula: C25H29F2N3O3
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.22
• IUPAC Name: 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
• SMILES: NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2c(F)cccc2F)C(=O)CO)c1
• InChI: InChI=1S/C25H29F2N3O3/c26-22-5-2-6-23(27)21(22)14-29(24(32)15-31)9-10-30-19-7-8-20(30)13-18(12-19)16-3-1-4-17(11-16)25(28)33/h1-6,11,18-20,31H,7-10,12-15H2,(H2,28,33)/t18?,19-,20+
• InChIKey: RXVNEEMVMYWOOW-IHWFROFDSA-N
• XLogP: 2.80
• TPSA: 86.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The IUPAC name of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183266) is 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

What is the SMILES notation for 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The canonical SMILES for 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@@H](C2)N3CCN(Cc2c(F)cccc2F)C(=O)CO)c1.

What is the InChIKey of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

The InChIKey is RXVNEEMVMYWOOW-IHWFROFDSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c26-22-5-2-6-23(27)21(22)14-29(24(32)15-31)9-10-30-19-7-8-20(30)13-18(12-19)16-3-1-4-17(11-16)25(28)33/h1-6,11,18-20,31H,7-10,12-15H2,(H2,28,33)/t18?,19-,20+.

What are the key properties of 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?

3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 457.52 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).