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

C30H30F3N3O2 — CID 66939989

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

N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide (PubChem CID 66939989) has the molecular formula C30H30F3N3O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide
• PubChem CID: 66939989
• Molecular Formula: C30H30F3N3O2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)c1cccc(CNC(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H30F3N3O2/c31-25-16-27(33)26(32)14-21(25)15-28(34)22-12-23-9-10-24(13-22)36(23)30(38)20-8-4-5-18(11-20)17-35-29(37)19-6-2-1-3-7-19/h1-8,11,14,16,22-24,28H,9-10,12-13,15,17,34H2,(H,35,37)/t22?,23?,24?,28-/m1/s1
• InChIKey: KNEDXDHBXDNKGT-QMWAFAICSA-N
• XLogP: 4.99
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	4.99
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-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide?

The IUPAC name of N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide (CID 66939989) is N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide.

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

The canonical SMILES for N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)c1cccc(CNC(=O)c2ccccc2)c1.

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

The InChIKey is KNEDXDHBXDNKGT-QMWAFAICSA-N. The full InChI is InChI=1S/C30H30F3N3O2/c31-25-16-27(33)26(32)14-21(25)15-28(34)22-12-23-9-10-24(13-22)36(23)30(38)20-8-4-5-18(11-20)17-35-29(37)19-6-2-1-3-7-19/h1-8,11,14,16,22-24,28H,9-10,12-13,15,17,34H2,(H,35,37)/t22?,23?,24?,28-/m1/s1.

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

N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide has a molecular weight of 521.58 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide is sourced from PubChem (CID 66939989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).