1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one

C30H39BrFN5O2 — CID 166353112

About 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one

1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one (PubChem CID 166353112) has the molecular formula C30H39BrFN5O2 and a molecular weight of 600.58 g/mol. Its IUPAC name is 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one
• PubChem CID: 166353112
• Molecular Formula: C30H39BrFN5O2
• Molecular Weight: 600.58 g/mol
• Exact Mass: 599.23
• IUPAC Name: 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one
• SMILES: Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2C[C@@H](C)N(Cc3cn(-c4cc(F)ccc4Br)nn3)[C@@H](C)C2)c1
• InChI: InChI=1S/C30H39BrFN5O2/c1-20-8-9-21(2)28(14-20)39-13-7-12-30(5,6)29(38)35-16-22(3)36(23(4)17-35)18-25-19-37(34-33-25)27-15-24(32)10-11-26(27)31/h8-11,14-15,19,22-23H,7,12-13,16-18H2,1-6H3/t22-,23+
• InChIKey: MUIPUCNVPQHSMU-ZRZAMGCNSA-N
• XLogP: 6.09
• TPSA: 63.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one?

The IUPAC name of 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one (CID 166353112) is 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one.

What is the SMILES notation for 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one?

The canonical SMILES for 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one is Cc1ccc(C)c(OCCCC(C)(C)C(=O)N2C[C@@H](C)N(Cc3cn(-c4cc(F)ccc4Br)nn3)[C@@H](C)C2)c1.

What is the InChIKey of 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one?

The InChIKey is MUIPUCNVPQHSMU-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H39BrFN5O2/c1-20-8-9-21(2)28(14-20)39-13-7-12-30(5,6)29(38)35-16-22(3)36(23(4)17-35)18-25-19-37(34-33-25)27-15-24(32)10-11-26(27)31/h8-11,14-15,19,22-23H,7,12-13,16-18H2,1-6H3/t22-,23+.

What are the key properties of 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one?

1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one has a molecular weight of 600.58 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-4-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-one is sourced from PubChem (CID 166353112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).