1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone

C131H165Cl2F3N18O19 — CID 158884359

About 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 158884359) has the molecular formula C131H165Cl2F3N18O19 and a molecular weight of 2423.77 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 158884359
• Molecular Formula: C131H165Cl2F3N18O19
• Molecular Weight: 2423.77 g/mol
• Exact Mass: 2421.18
• IUPAC Name: 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
• SMILES: Cc1cc(N[C@@H]2C=CC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)C2)ccc1[N+](=O)[O-].Cc1cc(N[C@@H]2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)C2)ccc1[N+](=O)[O-].Cc1cc(N[C@@H]2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)C2)ccc1[N+](=O)[O-].Cc1ccc(N2CCN(C(=O)COC3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C)c4)C3)CC2)cc1.Cc1ccc(OC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C28H38N4O4.C28H36N4O4.C26H30ClF3N2O3.C25H32N4O4.C24H29ClN4O4/c2*1-20-17-22(8-12-26(20)32(34)35)29-23-7-11-25(18-23)36-19-27(33)31-15-13-30(14-16-31)24-9-5-21(6-10-24)28(2,3)4;1-18-2-7-23(16-24(18)26(28,29)30)35-22-10-8-21(9-11-22)34-17-25(33)32-14-12-31(13-15-32)20-5-3-19(27)4-6-20;1-18-3-7-22(8-4-18)27-11-13-28(14-12-27)25(30)17-33-23-9-5-21(16-23)26-20-6-10-24(29(31)32)19(2)15-20;1-17-14-19(5-9-23(17)29(31)32)26-20-4-8-22(15-20)33-16-24(30)28-12-10-27(11-13-28)21-6-2-18(25)3-7-21/h5-6,8-10,12,17,23,25,29H,7,11,13-16,18-19H2,1-4H3;5-12,17,23,25,29H,13-16,18-19H2,1-4H3;2-7,16,21-22H,8-15,17H2,1H3;3-4,6-8,10,15,21,23,26H,5,9,11-14,16-17H2,1-2H3;2-3,5-7,9,14,20,22,26H,4,8,10-13,15-16H2,1H3/t2*23-,25?;;21-,23?;20-,22?/m11.11/s1
• InChIKey: JDKTYJFHMHLNRU-HKAWIFGHSA-N
• XLogP: 23.46
• TPSA: 393.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2423.77
LogP ≤ 5	23.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone (CID 158884359) is 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone is Cc1cc(N[C@@H]2C=CC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)C2)ccc1[N+](=O)[O-].Cc1cc(N[C@@H]2CCC(OCC(=O)N3CCN(c4ccc(C(C)(C)C)cc4)CC3)C2)ccc1[N+](=O)[O-].Cc1cc(N[C@@H]2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)C2)ccc1[N+](=O)[O-].Cc1ccc(N2CCN(C(=O)COC3CC[C@@H](Nc4ccc([N+](=O)[O-])c(C)c4)C3)CC2)cc1.Cc1ccc(OC2CCC(OCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?

The InChIKey is JDKTYJFHMHLNRU-HKAWIFGHSA-N. The full InChI is InChI=1S/C28H38N4O4.C28H36N4O4.C26H30ClF3N2O3.C25H32N4O4.C24H29ClN4O4/c2*1-20-17-22(8-12-26(20)32(34)35)29-23-7-11-25(18-23)36-19-27(33)31-15-13-30(14-16-31)24-9-5-21(6-10-24)28(2,3)4;1-18-2-7-23(16-24(18)26(28,29)30)35-22-10-8-21(9-11-22)34-17-25(33)32-14-12-31(13-15-32)20-5-3-19(27)4-6-20;1-18-3-7-22(8-4-18)27-11-13-28(14-12-27)25(30)17-33-23-9-5-21(16-23)26-20-6-10-24(29(31)32)19(2)15-20;1-17-14-19(5-9-23(17)29(31)32)26-20-4-8-22(15-20)33-16-24(30)28-12-10-27(11-13-28)21-6-2-18(25)3-7-21/h5-6,8-10,12,17,23,25,29H,7,11,13-16,18-19H2,1-4H3;5-12,17,23,25,29H,13-16,18-19H2,1-4H3;2-7,16,21-22H,8-15,17H2,1H3;3-4,6-8,10,15,21,23,26H,5,9,11-14,16-17H2,1-2H3;2-3,5-7,9,14,20,22,26H,4,8,10-13,15-16H2,1H3/t2*23-,25?;;21-,23?;20-,22?/m11.11/s1.

What are the key properties of 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?

1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 2423.77 g/mol, XLogP of 23.46, 34 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(4S)-4-(3-methyl-4-nitroanilino)cyclopent-2-en-1-yl]oxyethanone;1-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxyethanone;1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)phenoxy]cyclohexyl]oxyethanone;2-[(3R)-3-(3-methyl-4-nitroanilino)cyclopentyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 158884359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).