1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine

C86H104FI2N23O7 — CID 159891133

About 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine

1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine (PubChem CID 159891133) has the molecular formula C86H104FI2N23O7 and a molecular weight of 1844.74 g/mol. Its IUPAC name is 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine.

Molecular Properties

• Compound Name: 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine
• PubChem CID: 159891133
• Molecular Formula: C86H104FI2N23O7
• Molecular Weight: 1844.74 g/mol
• Exact Mass: 1843.66
• IUPAC Name: 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine
• SMILES: CN1CCCCC1.CN1CCN(c2cc(I)cc([N+](=O)[O-])c2)CC1.Cc1cn(-c2cc(N)cc(N3CCN(C)CC3)c2)cn1.Cc1cn(-c2cc(N3CCN(C)CC3)cc([N+](=O)[O-])c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1.O=[N+]([O-])c1cc(F)cc(I)c1
• InChI: InChI=1S/C33H34N8O.C15H19N5O2.C15H21N5.C11H14IN3O2.C6H3FINO2.C6H13N/c1-23-9-10-26(17-31(23)38-33-34-12-11-30(37-33)25-7-5-4-6-8-25)32(42)36-27-18-28(40-15-13-39(3)14-16-40)20-29(19-27)41-21-24(2)35-22-41;1-12-10-19(11-16-12)14-7-13(8-15(9-14)20(21)22)18-5-3-17(2)4-6-18;1-12-10-20(11-17-12)15-8-13(16)7-14(9-15)19-5-3-18(2)4-6-19;1-13-2-4-14(5-3-13)10-6-9(12)7-11(8-10)15(16)17;7-4-1-5(8)3-6(2-4)9(10)11;1-7-5-3-2-4-6-7/h4-12,17-22H,13-16H2,1-3H3,(H,36,42)(H,34,37,38);7-11H,3-6H2,1-2H3;7-11H,3-6,16H2,1-2H3;6-8H,2-5H2,1H3;1-3H;2-6H2,1H3
• InChIKey: NUTNJGNEXBOPRX-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 304.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.74
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine?

The IUPAC name of 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine (CID 159891133) is 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine.

What is the SMILES notation for 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine?

The canonical SMILES for 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine is CN1CCCCC1.CN1CCN(c2cc(I)cc([N+](=O)[O-])c2)CC1.Cc1cn(-c2cc(N)cc(N3CCN(C)CC3)c2)cn1.Cc1cn(-c2cc(N3CCN(C)CC3)cc([N+](=O)[O-])c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1.O=[N+]([O-])c1cc(F)cc(I)c1.

What is the InChIKey of 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine?

The InChIKey is NUTNJGNEXBOPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O.C15H19N5O2.C15H21N5.C11H14IN3O2.C6H3FINO2.C6H13N/c1-23-9-10-26(17-31(23)38-33-34-12-11-30(37-33)25-7-5-4-6-8-25)32(42)36-27-18-28(40-15-13-39(3)14-16-40)20-29(19-27)41-21-24(2)35-22-41;1-12-10-19(11-16-12)14-7-13(8-15(9-14)20(21)22)18-5-3-17(2)4-6-18;1-12-10-20(11-17-12)15-8-13(16)7-14(9-15)19-5-3-18(2)4-6-19;1-13-2-4-14(5-3-13)10-6-9(12)7-11(8-10)15(16)17;7-4-1-5(8)3-6(2-4)9(10)11;1-7-5-3-2-4-6-7/h4-12,17-22H,13-16H2,1-3H3,(H,36,42)(H,34,37,38);7-11H,3-6H2,1-2H3;7-11H,3-6,16H2,1-2H3;6-8H,2-5H2,1H3;1-3H;2-6H2,1H3.

What are the key properties of 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine?

1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine has a molecular weight of 1844.74 g/mol, XLogP of 14.44, 15 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-3-iodo-5-nitrobenzene;1-(3-iodo-5-nitrophenyl)-4-methylpiperazine;3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;1-methyl-4-[3-(4-methylimidazol-1-yl)-5-nitrophenyl]piperazine;1-methylpiperidine is sourced from PubChem (CID 159891133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).