N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide

C26H30F3N3O2 — CID 24799360

About N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide

N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 24799360) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 24799360
• Molecular Formula: C26H30F3N3O2
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.23
• IUPAC Name: N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@H](C1)N2C(=O)CNC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H30F3N3O2/c27-21-14-23(29)22(28)12-17(21)13-24(30)18-10-19-7-8-20(11-18)32(19)26(34)15-31-25(33)9-6-16-4-2-1-3-5-16/h1-5,12,14,18-20,24H,6-11,13,15,30H2,(H,31,33)/t19-,20-,24-/m1/s1
• InChIKey: DCYZWIZWVQXBNE-YOSAUDMPSA-N
• XLogP: 3.49
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide (CID 24799360) is N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@H](C1)N2C(=O)CNC(=O)CCc1ccccc1.

What is the InChIKey of N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is DCYZWIZWVQXBNE-YOSAUDMPSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c27-21-14-23(29)22(28)12-17(21)13-24(30)18-10-19-7-8-20(11-18)32(19)26(34)15-31-25(33)9-6-16-4-2-1-3-5-16/h1-5,12,14,18-20,24H,6-11,13,15,30H2,(H,31,33)/t19-,20-,24-/m1/s1.

What are the key properties of N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide?

N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 473.54 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 24799360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).