4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C171H214F9N25O16 — CID 161315828

About 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 161315828) has the molecular formula C171H214F9N25O16 and a molecular weight of 3046.73 g/mol. Its IUPAC name is 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• PubChem CID: 161315828
• Molecular Formula: C171H214F9N25O16
• Molecular Weight: 3046.73 g/mol
• Exact Mass: 3044.66
• IUPAC Name: 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• SMILES: CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.Cc1ccc(N2CCC(CN(C)C(=O)C3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1C.[C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C
• InChI: InChI=1S/C29H35F3N4O2.C29H38F3N3O.C29H37N5O5.C29H35N5O2.C28H35N5O4.C27H34F3N3O2/c1-19-4-5-23(17-26(19)29(30,31)32)34-21-6-9-25(10-7-21)38-18-28(37)35-22-12-14-36(15-13-22)24-8-11-27(33-3)20(2)16-24;1-20-4-12-26(13-5-20)35-16-14-22(15-17-35)19-34(3)28(36)23-7-10-24(11-8-23)33-25-9-6-21(2)27(18-25)29(30,31)32;1-3-38-28-17-25(8-11-27(28)34(36)37)32-23-12-14-33(15-13-23)29(35)19-39-26-9-6-22(7-10-26)31-24-5-4-21(18-30)20(2)16-24;1-20-16-25(5-4-22(20)18-30)32-23-6-9-27(10-7-23)36-19-29(35)34-14-12-24(13-15-34)33-26-8-11-28(31-3)21(2)17-26;1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)32-13-11-23(12-14-32)31-25-7-10-27(33(35)36)20(2)16-25;1-19-3-9-23(10-4-19)32-13-15-33(16-14-32)26(34)18-35-24-11-7-21(8-12-24)31-22-6-5-20(2)25(17-22)27(28,29)30/h4-5,8,11,16-17,21-22,25,34H,6-7,9-10,12-15,18H2,1-2H3,(H,35,37);4-6,9,12-13,18,22-24,33H,7-8,10-11,14-17,19H2,1-3H3;4-5,8,11,16-17,22-23,26,31-32H,3,6-7,9-10,12-15,19H2,1-2H3;4-5,8,11,16-17,23-24,27,32-33H,6-7,9-10,12-15,19H2,1-2H3;3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3;3-6,9-10,17,21,24,31H,7-8,11-16,18H2,1-2H3
• InChIKey: VJMCHZQZJOKIED-UHFFFAOYSA-N
• XLogP: 33.99
• TPSA: 470.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3046.73
LogP ≤ 5	33.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The IUPAC name of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 161315828) is 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

What is the SMILES notation for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The canonical SMILES for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.Cc1ccc(N2CCC(CN(C)C(=O)C3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc(C)c(C(F)(F)F)c4)CC3)CC2)cc1C.[C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C.

What is the InChIKey of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The InChIKey is VJMCHZQZJOKIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O2.C29H38F3N3O.C29H37N5O5.C29H35N5O2.C28H35N5O4.C27H34F3N3O2/c1-19-4-5-23(17-26(19)29(30,31)32)34-21-6-9-25(10-7-21)38-18-28(37)35-22-12-14-36(15-13-22)24-8-11-27(33-3)20(2)16-24;1-20-4-12-26(13-5-20)35-16-14-22(15-17-35)19-34(3)28(36)23-7-10-24(11-8-23)33-25-9-6-21(2)27(18-25)29(30,31)32;1-3-38-28-17-25(8-11-27(28)34(36)37)32-23-12-14-33(15-13-23)29(35)19-39-26-9-6-22(7-10-26)31-24-5-4-21(18-30)20(2)16-24;1-20-16-25(5-4-22(20)18-30)32-23-6-9-27(10-7-23)36-19-29(35)34-14-12-24(13-15-34)33-26-8-11-28(31-3)21(2)17-26;1-19-15-24(4-3-21(19)17-29)30-22-5-8-26(9-6-22)37-18-28(34)32-13-11-23(12-14-32)31-25-7-10-27(33(35)36)20(2)16-25;1-19-3-9-23(10-4-19)32-13-15-33(16-14-32)26(34)18-35-24-11-7-21(8-12-24)31-22-6-5-20(2)25(17-22)27(28,29)30/h4-5,8,11,16-17,21-22,25,34H,6-7,9-10,12-15,18H2,1-2H3,(H,35,37);4-6,9,12-13,18,22-24,33H,7-8,10-11,14-17,19H2,1-3H3;4-5,8,11,16-17,22-23,26,31-32H,3,6-7,9-10,12-15,19H2,1-2H3;4-5,8,11,16-17,23-24,27,32-33H,6-7,9-10,12-15,19H2,1-2H3;3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3;3-6,9-10,17,21,24,31H,7-8,11-16,18H2,1-2H3.

What are the key properties of 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 3046.73 g/mol, XLogP of 33.99, 44 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;4-[[4-[2-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;N-[1-(4-isocyano-3-methylphenyl)piperidin-4-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;N-methyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 161315828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).