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

C30H32F3N3O — CID 66940064

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

N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide (PubChem CID 66940064) has the molecular formula C30H32F3N3O and a molecular weight of 507.60 g/mol. Its IUPAC name is N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide
• PubChem CID: 66940064
• Molecular Formula: C30H32F3N3O
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.25
• IUPAC Name: N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CC[C@H](C1)N2Cc1cccc(CNC(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H32F3N3O/c31-26-16-28(33)27(32)14-22(26)15-29(34)23-12-24-9-10-25(13-23)36(24)18-20-6-4-5-19(11-20)17-35-30(37)21-7-2-1-3-8-21/h1-8,11,14,16,23-25,29H,9-10,12-13,15,17-18,34H2,(H,35,37)/t23?,24-,25?,29-/m1/s1
• InChIKey: YFHJVDMBMIVQAK-DZJMVIODSA-N
• XLogP: 5.35
• TPSA: 58.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.35
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-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide?

The IUPAC name of N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide (CID 66940064) is N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CC[C@H](C1)N2Cc1cccc(CNC(=O)c2ccccc2)c1.

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

The InChIKey is YFHJVDMBMIVQAK-DZJMVIODSA-N. The full InChI is InChI=1S/C30H32F3N3O/c31-26-16-28(33)27(32)14-22(26)15-29(34)23-12-24-9-10-25(13-23)36(24)18-20-6-4-5-19(11-20)17-35-30(37)21-7-2-1-3-8-21/h1-8,11,14,16,23-25,29H,9-10,12-13,15,17-18,34H2,(H,35,37)/t23?,24-,25?,29-/m1/s1.

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

N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide has a molecular weight of 507.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 66940064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).