1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone

C172H217ClF6N22O16 — CID 158392961

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (PubChem CID 158392961) has the molecular formula C172H217ClF6N22O16 and a molecular weight of 2998.21 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
• PubChem CID: 158392961
• Molecular Formula: C172H217ClF6N22O16
• Molecular Weight: 2998.21 g/mol
• Exact Mass: 2995.64
• IUPAC Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone
• SMILES: Cc1cc(NC2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1OC(F)(F)F.Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)ccc1C#N.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C)c4)CC3)CC2)cc1
• InChI: InChI=1S/C33H38N4O3.C30H40F3N3O3.C30H40N4O2.C27H34F3N3O3.C26H31ClN4O2.C26H34N4O3/c1-25-21-29(8-7-27(25)22-34)35-28-9-13-31(14-10-28)40-24-33(38)37-19-17-36(18-20-37)30-11-15-32(16-12-30)39-23-26-5-3-2-4-6-26;1-21-19-24(9-14-27(21)39-30(31,32)33)34-23-7-12-26(13-8-23)38-20-28(37)36-17-15-35(16-18-36)25-10-5-22(6-11-25)29(2,3)4;1-22-19-26(8-5-23(22)20-31)32-25-9-13-28(14-10-25)36-21-29(35)34-17-15-33(16-18-34)27-11-6-24(7-12-27)30(2,3)4;1-19-3-8-23(9-4-19)32-13-15-33(16-14-32)26(34)18-35-24-10-5-21(6-11-24)31-22-7-12-25(20(2)17-22)36-27(28,29)30;1-19-16-23(5-2-20(19)17-28)29-22-6-10-25(11-7-22)33-18-26(32)31-14-12-30(13-15-31)24-8-3-21(27)4-9-24;1-20-19-23(12-13-25(20)30(32)33)27-22-10-7-21(8-11-22)9-14-26(31)29-17-15-28(16-18-29)24-5-3-2-4-6-24/h2-8,11-12,15-16,21,28,31,35H,9-10,13-14,17-20,23-24H2,1H3;5-6,9-11,14,19,23,26,34H,7-8,12-13,15-18,20H2,1-4H3;5-8,11-12,19,25,28,32H,9-10,13-18,21H2,1-4H3;3-4,7-9,12,17,21,24,31H,5-6,10-11,13-16,18H2,1-2H3;2-5,8-9,16,22,25,29H,6-7,10-15,18H2,1H3;2-6,12-13,19,21-22,27H,7-11,14-18H2,1H3
• InChIKey: GXERIBFQDJKYJD-UHFFFAOYSA-N
• XLogP: 31.97
• TPSA: 401.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 42
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2998.21
LogP ≤ 5	31.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?

The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone (CID 158392961) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone.

What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?

The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is Cc1cc(NC2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)CC2)ccc1OC(F)(F)F.Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCN(c4ccc(OCc5ccccc5)cc4)CC3)CC2)ccc1C#N.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(OC(F)(F)F)c(C)c4)CC3)CC2)cc1.

What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?

The InChIKey is GXERIBFQDJKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3.C30H40F3N3O3.C30H40N4O2.C27H34F3N3O3.C26H31ClN4O2.C26H34N4O3/c1-25-21-29(8-7-27(25)22-34)35-28-9-13-31(14-10-28)40-24-33(38)37-19-17-36(18-20-37)30-11-15-32(16-12-30)39-23-26-5-3-2-4-6-26;1-21-19-24(9-14-27(21)39-30(31,32)33)34-23-7-12-26(13-8-23)38-20-28(37)36-17-15-35(16-18-36)25-10-5-22(6-11-25)29(2,3)4;1-22-19-26(8-5-23(22)20-31)32-25-9-13-28(14-10-25)36-21-29(35)34-17-15-33(16-18-34)27-11-6-24(7-12-27)30(2,3)4;1-19-3-8-23(9-4-19)32-13-15-33(16-14-32)26(34)18-35-24-10-5-21(6-11-24)31-22-7-12-25(20(2)17-22)36-27(28,29)30;1-19-16-23(5-2-20(19)17-28)29-22-6-10-25(11-7-22)33-18-26(32)31-14-12-30(13-15-31)24-8-3-21(27)4-9-24;1-20-19-23(12-13-25(20)30(32)33)27-22-10-7-21(8-11-22)9-14-26(31)29-17-15-28(16-18-29)24-5-3-2-4-6-24/h2-8,11-12,15-16,21,28,31,35H,9-10,13-14,17-20,23-24H2,1H3;5-6,9-11,14,19,23,26,34H,7-8,12-13,15-18,20H2,1-4H3;5-8,11-12,19,25,28,32H,9-10,13-18,21H2,1-4H3;3-4,7-9,12,17,21,24,31H,5-6,10-11,13-16,18H2,1-2H3;2-5,8-9,16,22,25,29H,6-7,10-15,18H2,1H3;2-6,12-13,19,21-22,27H,7-11,14-18H2,1H3.

What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone?

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone has a molecular weight of 2998.21 g/mol, XLogP of 31.97, 42 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone;4-[[4-[2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;3-[4-(3-methyl-4-nitroanilino)cyclohexyl]-1-(4-phenylpiperazin-1-yl)propan-1-one;2-methyl-4-[[4-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[3-methyl-4-(trifluoromethoxy)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 158392961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).