4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

C26H30BrClN2O2 — CID 146404152

About 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 146404152) has the molecular formula C26H30BrClN2O2 and a molecular weight of 517.90 g/mol. Its IUPAC name is 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
• PubChem CID: 146404152
• Molecular Formula: C26H30BrClN2O2
• Molecular Weight: 517.90 g/mol
• Exact Mass: 516.12
• IUPAC Name: 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)[C@@H](Br)C2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C26H30BrClN2O2/c1-26(2)12-11-20(23(15-26)18-3-7-21(28)8-4-18)16-29-13-14-30(24(27)17-29)22-9-5-19(6-10-22)25(31)32/h3-10,24H,11-17H2,1-2H3,(H,31,32)/t24-/m1/s1
• InChIKey: KKRKWJBXDVDRQR-XMMPIXPASA-N
• XLogP: 6.55
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.90
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The IUPAC name of 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (CID 146404152) is 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.

What is the SMILES notation for 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The canonical SMILES for 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)cc3)[C@@H](Br)C2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The InChIKey is KKRKWJBXDVDRQR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30BrClN2O2/c1-26(2)12-11-20(23(15-26)18-3-7-21(28)8-4-18)16-29-13-14-30(24(27)17-29)22-9-5-19(6-10-22)25(31)32/h3-10,24H,11-17H2,1-2H3,(H,31,32)/t24-/m1/s1.

What are the key properties of 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 517.90 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-bromo-4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 146404152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).