(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

C27H30BrF3N4O2 — CID 167312183

About (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one

(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (PubChem CID 167312183) has the molecular formula C27H30BrF3N4O2 and a molecular weight of 579.46 g/mol. Its IUPAC name is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.

Molecular Properties

• Compound Name: (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
• PubChem CID: 167312183
• Molecular Formula: C27H30BrF3N4O2
• Molecular Weight: 579.46 g/mol
• Exact Mass: 578.15
• IUPAC Name: (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
• SMILES: CCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1
• InChI: InChI=1S/C27H30BrF3N4O2/c1-2-3-4-6-23-17-35(22-7-5-8-25(13-22)37-27(29,30)31)26(36)18-33(23)16-24-14-32-19-34(24)15-20-9-11-21(28)12-10-20/h5,7-14,19,23H,2-4,6,15-18H2,1H3/t23-/m0/s1
• InChIKey: QAGCNFGATJLWMQ-QHCPKHFHSA-N
• XLogP: 6.39
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.46
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?

The IUPAC name of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one (CID 167312183) is (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one.

What is the SMILES notation for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?

The canonical SMILES for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is CCCCC[C@H]1CN(c2cccc(OC(F)(F)F)c2)C(=O)CN1Cc1cncn1Cc1ccc(Br)cc1.

What is the InChIKey of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?

The InChIKey is QAGCNFGATJLWMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30BrF3N4O2/c1-2-3-4-6-23-17-35(22-7-5-8-25(13-22)37-27(29,30)31)26(36)18-33(23)16-24-14-32-19-34(24)15-20-9-11-21(28)12-10-20/h5,7-14,19,23H,2-4,6,15-18H2,1H3/t23-/m0/s1.

What are the key properties of (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one?

(5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one has a molecular weight of 579.46 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-pentyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one is sourced from PubChem (CID 167312183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).