4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide

C56H69Cl2F2IN10O3 — CID 160540991

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide (PubChem CID 160540991) has the molecular formula C56H69Cl2F2IN10O3 and a molecular weight of 1166.04 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide.

Molecular Properties

• Compound Name: 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide
• PubChem CID: 160540991
• Molecular Formula: C56H69Cl2F2IN10O3
• Molecular Weight: 1166.04 g/mol
• Exact Mass: 1164.39
• IUPAC Name: 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide
• SMILES: Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Fc1cccc(N2CCNCC2)c1.I
• InChI: InChI=1S/C28H33ClFN5O.C18H22ClN3O2.C10H13FN2.HI/c1-21-22(20-32-10-12-34(13-11-32)26-9-4-3-8-25(26)29)18-27(31(21)2)28(36)35-16-14-33(15-17-35)24-7-5-6-23(30)19-24;1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;/h3-9,18-19H,10-17,20H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);1-3,8,12H,4-7H2;1H
• InChIKey: OUHRPYRMSRDBGO-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 98.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.04
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide?

The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide (CID 160540991) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide.

What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide?

The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)O)n1C.Fc1cccc(N2CCNCC2)c1.I.

What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide?

The InChIKey is OUHRPYRMSRDBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O.C18H22ClN3O2.C10H13FN2.HI/c1-21-22(20-32-10-12-34(13-11-32)26-9-4-3-8-25(26)29)18-27(31(21)2)28(36)35-16-14-33(15-17-35)24-7-5-6-23(30)19-24;1-13-14(11-17(18(23)24)20(13)2)12-21-7-9-22(10-8-21)16-6-4-3-5-15(16)19;11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;/h3-9,18-19H,10-17,20H2,1-2H3;3-6,11H,7-10,12H2,1-2H3,(H,23,24);1-3,8,12H,4-7H2;1H.

What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide?

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide has a molecular weight of 1166.04 g/mol, XLogP of 9.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carboxylic acid;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-fluorophenyl)piperazin-1-yl]methanone;1-(3-fluorophenyl)piperazine;hydroiodide is sourced from PubChem (CID 160540991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).