5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol

C32H39BrFN3O — CID 141476298

About 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol

5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol (PubChem CID 141476298) has the molecular formula C32H39BrFN3O and a molecular weight of 580.59 g/mol. Its IUPAC name is 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol.

Molecular Properties

• Compound Name: 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol
• PubChem CID: 141476298
• Molecular Formula: C32H39BrFN3O
• Molecular Weight: 580.59 g/mol
• Exact Mass: 579.23
• IUPAC Name: 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol
• SMILES: C[C@@H]1CN([C@H](c2ccc(Cc3cccc(F)c3)c(O)c2)c2ccccc2C2(C)CCN(Br)CC2)[C@@H](C)CN1
• InChI: InChI=1S/C32H39BrFN3O/c1-22-21-37(23(2)20-35-22)31(28-9-4-5-10-29(28)32(3)13-15-36(33)16-14-32)26-12-11-25(30(38)19-26)17-24-7-6-8-27(34)18-24/h4-12,18-19,22-23,31,35,38H,13-17,20-21H2,1-3H3/t22-,23+,31-/m1/s1
• InChIKey: AWXOGUCOGQOTIY-IKBQMQIHSA-N
• XLogP: 6.56
• TPSA: 38.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol?

The IUPAC name of 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol (CID 141476298) is 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol.

What is the SMILES notation for 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol?

The canonical SMILES for 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol is C[C@@H]1CN([C@H](c2ccc(Cc3cccc(F)c3)c(O)c2)c2ccccc2C2(C)CCN(Br)CC2)[C@@H](C)CN1.

What is the InChIKey of 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol?

The InChIKey is AWXOGUCOGQOTIY-IKBQMQIHSA-N. The full InChI is InChI=1S/C32H39BrFN3O/c1-22-21-37(23(2)20-35-22)31(28-9-4-5-10-29(28)32(3)13-15-36(33)16-14-32)26-12-11-25(30(38)19-26)17-24-7-6-8-27(34)18-24/h4-12,18-19,22-23,31,35,38H,13-17,20-21H2,1-3H3/t22-,23+,31-/m1/s1.

What are the key properties of 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol?

5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol has a molecular weight of 580.59 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-[2-(1-bromo-4-methylpiperidin-4-yl)phenyl]-[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(3-fluorophenyl)methyl]phenol is sourced from PubChem (CID 141476298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).