[4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

C140H162Cl2F5N27O5 — CID 158828931

About [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone

[4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 158828931) has the molecular formula C140H162Cl2F5N27O5 and a molecular weight of 2468.92 g/mol. Its IUPAC name is [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
• PubChem CID: 158828931
• Molecular Formula: C140H162Cl2F5N27O5
• Molecular Weight: 2468.92 g/mol
• Exact Mass: 2466.25
• IUPAC Name: [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
• SMILES: C[C@H]1CN(c2cccc(C#N)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cc1ccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccc(F)cc5Cl)CC4)cn3C)CC2)cc1.Cn1cc(CN2CCN(c3ccccc3)CC2)cc1C(=O)N1CCN(c2ccccc2F)CC1.Cn1cc(CN2CCN(c3ccccc3C(F)(F)F)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1.[C-]#[N+]c1ccccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)n(C)c2)CC1
• InChI: InChI=1S/C29H33ClN6O.C28H33ClFN5O.C28H32F3N5O.C28H32N6O.C27H32FN5O/c1-22-19-35(25-7-5-6-23(16-25)18-31)14-15-36(22)29(37)28-17-24(20-32(28)2)21-33-10-12-34(13-11-33)27-9-4-3-8-26(27)30;1-21-3-6-24(7-4-21)33-13-15-35(16-14-33)28(36)27-17-22(19-31(27)2)20-32-9-11-34(12-10-32)26-8-5-23(30)18-25(26)29;1-32-20-22(19-26(32)27(37)36-17-15-34(16-18-36)23-7-3-2-4-8-23)21-33-11-13-35(14-12-33)25-10-6-5-9-24(25)28(29,30)31;1-29-25-10-6-7-11-26(25)33-14-12-31(13-15-33)22-23-20-27(30(2)21-23)28(35)34-18-16-32(17-19-34)24-8-4-3-5-9-24;1-29-20-22(21-30-11-13-31(14-12-30)23-7-3-2-4-8-23)19-26(29)27(34)33-17-15-32(16-18-33)25-10-6-5-9-24(25)28/h3-9,16-17,20,22H,10-15,19,21H2,1-2H3;3-8,17-19H,9-16,20H2,1-2H3;2-10,19-20H,11-18,21H2,1H3;3-11,20-21H,12-19,22H2,2H3;2-10,19-20H,11-18,21H2,1H3/t22-;;;;/m0..../s1
• InChIKey: IWUMDNBOOSWPPY-YSJNIUOTSA-N
• XLogP: 20.27
• TPSA: 202.95 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2468.92
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 158828931) is [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is C[C@H]1CN(c2cccc(C#N)c2)CCN1C(=O)c1cc(CN2CCN(c3ccccc3Cl)CC2)cn1C.Cc1ccc(N2CCN(C(=O)c3cc(CN4CCN(c5ccc(F)cc5Cl)CC4)cn3C)CC2)cc1.Cn1cc(CN2CCN(c3ccccc3)CC2)cc1C(=O)N1CCN(c2ccccc2F)CC1.Cn1cc(CN2CCN(c3ccccc3C(F)(F)F)CC2)cc1C(=O)N1CCN(c2ccccc2)CC1.[C-]#[N+]c1ccccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)n(C)c2)CC1.

What is the InChIKey of [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

The InChIKey is IWUMDNBOOSWPPY-YSJNIUOTSA-N. The full InChI is InChI=1S/C29H33ClN6O.C28H33ClFN5O.C28H32F3N5O.C28H32N6O.C27H32FN5O/c1-22-19-35(25-7-5-6-23(16-25)18-31)14-15-36(22)29(37)28-17-24(20-32(28)2)21-33-10-12-34(13-11-33)27-9-4-3-8-26(27)30;1-21-3-6-24(7-4-21)33-13-15-35(16-14-33)28(36)27-17-22(19-31(27)2)20-32-9-11-34(12-10-32)26-8-5-23(30)18-25(26)29;1-32-20-22(19-26(32)27(37)36-17-15-34(16-18-36)23-7-3-2-4-8-23)21-33-11-13-35(14-12-33)25-10-6-5-9-24(25)28(29,30)31;1-29-25-10-6-7-11-26(25)33-14-12-31(13-15-33)22-23-20-27(30(2)21-23)28(35)34-18-16-32(17-19-34)24-8-4-3-5-9-24;1-29-20-22(21-30-11-13-31(14-12-30)23-7-3-2-4-8-23)19-26(29)27(34)33-17-15-32(16-18-33)25-10-6-5-9-24(25)28/h3-9,16-17,20,22H,10-15,19,21H2,1-2H3;3-8,17-19H,9-16,20H2,1-2H3;2-10,19-20H,11-18,21H2,1H3;3-11,20-21H,12-19,22H2,2H3;2-10,19-20H,11-18,21H2,1H3/t22-;;;;/m0..../s1.

What are the key properties of [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone?

[4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 2468.92 g/mol, XLogP of 20.27, 25 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-methylphenyl)piperazin-1-yl]methanone;3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]benzonitrile;[4-(2-fluorophenyl)piperazin-1-yl]-[1-methyl-4-[(4-phenylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone;[4-[[4-(2-isocyanophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[1-methyl-4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 158828931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).