N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide

C26H27BrF3N3O2 — CID 68755824

About N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide (PubChem CID 68755824) has the molecular formula C26H27BrF3N3O2 and a molecular weight of 550.42 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 68755824
• Molecular Formula: C26H27BrF3N3O2
• Molecular Weight: 550.42 g/mol
• Exact Mass: 549.12
• IUPAC Name: N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(F)c(F)c2F)CC1)[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C26H27BrF3N3O2/c27-17-3-1-15(2-4-17)13-20(24(31)34)33(21-14-32-11-7-16(21)8-12-32)25(35)26(9-10-26)18-5-6-19(28)23(30)22(18)29/h1-6,16,20-21H,7-14H2,(H2,31,34)/t20-,21+/m0/s1
• InChIKey: ADBFYYYJFFMPAO-LEWJYISDSA-N
• XLogP: 3.92
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide (CID 68755824) is N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Br)cc1)N(C(=O)C1(c2ccc(F)c(F)c2F)CC1)[C@@H]1CN2CCC1CC2.

What is the InChIKey of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide?

The InChIKey is ADBFYYYJFFMPAO-LEWJYISDSA-N. The full InChI is InChI=1S/C26H27BrF3N3O2/c27-17-3-1-15(2-4-17)13-20(24(31)34)33(21-14-32-11-7-16(21)8-12-32)25(35)26(9-10-26)18-5-6-19(28)23(30)22(18)29/h1-6,16,20-21H,7-14H2,(H2,31,34)/t20-,21+/m0/s1.

What are the key properties of N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide?

N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 550.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 68755824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).