[4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone

C144H168Cl5F3N29O5+ — CID 160918299

About [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone

[4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 160918299) has the molecular formula C144H168Cl5F3N29O5+ and a molecular weight of 2619.38 g/mol. Its IUPAC name is [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 160918299
• Molecular Formula: C144H168Cl5F3N29O5+
• Molecular Weight: 2619.38 g/mol
• Exact Mass: 2615.22
• IUPAC Name: [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone
• SMILES: C#Cc1cc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)ccc1F.CC(c1cc(C(=O)N2CCN(c3ccccc3)CC2)n(C)c1)N1CCN(c2ccccc2Cl)CC1.C[C@@H]1CN(Cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)n(C)c2)CCN1c1ccccc1Cl.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(N=[N+]=N)c3)C[C@@H]2C)n1C
• InChI: InChI=1S/C30H33ClFN5O.C29H32ClFN6O.C29H36ClN8O.C28H33ClFN5O.C28H34ClN5O/c1-4-23-19-25(9-10-27(23)32)35-15-17-37(18-16-35)30(38)29-20-24(22(2)33(29)3)21-34-11-13-36(14-12-34)28-8-6-5-7-26(28)31;1-21-22(20-34-10-12-36(13-11-34)27-8-4-3-6-24(27)30)18-28(33(21)2)29(38)37-16-14-35(15-17-37)26-9-5-7-25(31)23(26)19-32;1-21-19-37(25-8-6-7-24(18-25)32-33-31)15-16-38(21)29(39)28-17-23(22(2)34(28)3)20-35-11-13-36(14-12-35)27-10-5-4-9-26(27)30;1-21-18-32(11-16-35(21)26-6-4-3-5-25(26)29)20-22-17-27(31(2)19-22)28(36)34-14-12-33(13-15-34)24-9-7-23(30)8-10-24;1-22(31-12-16-33(17-13-31)26-11-7-6-10-25(26)29)23-20-27(30(2)21-23)28(35)34-18-14-32(15-19-34)24-8-4-3-5-9-24/h1,5-10,19-20H,11-18,21H2,2-3H3;3-9,18H,10-17,20H2,1-2H3;4-10,17-18,21,31H,11-16,19-20H2,1-3H3;3-10,17,19,21H,11-16,18,20H2,1-2H3;3-11,20-22H,12-19H2,1-2H3/q;;+1;;/t;;2*21-;/m..01./s1
• InChIKey: SRRVBJMSCYWEBQ-NAXSPBKASA-N
• XLogP: 22.53
• TPSA: 248.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2619.38
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone (CID 160918299) is [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone is C#Cc1cc(N2CCN(C(=O)c3cc(CN4CCN(c5ccccc5Cl)CC4)c(C)n3C)CC2)ccc1F.CC(c1cc(C(=O)N2CCN(c3ccccc3)CC2)n(C)c1)N1CCN(c2ccccc2Cl)CC1.C[C@@H]1CN(Cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)n(C)c2)CCN1c1ccccc1Cl.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(F)c3C#N)CC2)n1C.Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(N=[N+]=N)c3)C[C@@H]2C)n1C.

What is the InChIKey of [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone?

The InChIKey is SRRVBJMSCYWEBQ-NAXSPBKASA-N. The full InChI is InChI=1S/C30H33ClFN5O.C29H32ClFN6O.C29H36ClN8O.C28H33ClFN5O.C28H34ClN5O/c1-4-23-19-25(9-10-27(23)32)35-15-17-37(18-16-35)30(38)29-20-24(22(2)33(29)3)21-34-11-13-36(14-12-34)28-8-6-5-7-26(28)31;1-21-22(20-34-10-12-36(13-11-34)27-8-4-3-6-24(27)30)18-28(33(21)2)29(38)37-16-14-35(15-17-37)26-9-5-7-25(31)23(26)19-32;1-21-19-37(25-8-6-7-24(18-25)32-33-31)15-16-38(21)29(39)28-17-23(22(2)34(28)3)20-35-11-13-36(14-12-35)27-10-5-4-9-26(27)30;1-21-18-32(11-16-35(21)26-6-4-3-5-25(26)29)20-22-17-27(31(2)19-22)28(36)34-14-12-33(13-15-34)24-9-7-23(30)8-10-24;1-22(31-12-16-33(17-13-31)26-11-7-6-10-25(26)29)23-20-27(30(2)21-23)28(35)34-18-14-32(15-19-34)24-8-4-3-5-9-24/h1,5-10,19-20H,11-18,21H2,2-3H3;3-9,18H,10-17,20H2,1-2H3;4-10,17-18,21,31H,11-16,19-20H2,1-3H3;3-10,17,19,21H,11-16,18,20H2,1-2H3;3-11,20-22H,12-19H2,1-2H3/q;;+1;;/t;;2*21-;/m..01./s1.

What are the key properties of [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone?

[4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 2619.38 g/mol, XLogP of 22.53, 26 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R)-4-(2-chlorophenyl)-3-methylpiperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone;[4-[1-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone;[3-[(3S)-4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]phenyl]imino-iminoazanium;2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile;[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynyl-4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 160918299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).