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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone

C249H320F3N41O36S — CID 158061739

IUPAC4-[[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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
SMILESC.CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1ccc(N2CCC(CN(C)C(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1C.[C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C
InChIInChI=1S/C29H37N5O5.C29H35N5O2.2C28H35N5O4.C28H38N4O3.C27H33F3N4O5.C27H35N5O6.C26H34N4O4.C26H34N4O3S.CH4/c1-3-38-28-17-25(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;1-19-17-24(7-10-26(19)29-3)32-14-12-22(13-15-32)31-28(34)18-37-25-8-4-21(5-9-25)30-23-6-11-27(33(35)36)20(2)16-23;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;1-20-4-11-26(12-5-20)31-16-14-22(15-17-31)19-30(3)28(33)23-6-8-24(9-7-23)29-25-10-13-27(32(34)35)21(2)18-25;1-18-16-22(6-11-25(18)34(36)37)32-20-2-7-23(8-3-20)38-17-26(35)33-14-12-21(13-15-33)31-19-4-9-24(10-5-19)39-27(28,29)30;1-18-15-22(5-9-25(18)31(34)35)28-20-3-7-24(8-4-20)38-17-27(33)30-13-11-21(12-14-30)29-23-6-10-26(32(36)37)19(2)16-23;1-19-3-8-23(9-4-19)28-13-15-29(16-14-28)26(31)18-34-24-10-5-21(6-11-24)27-22-7-12-25(30(32)33)20(2)17-22;1-19-3-8-23(9-4-19)28-13-15-29(16-14-28)26(34)18-33-24-10-5-21(6-11-24)27-22-7-12-25(30(31)32)20(2)17-22;/h4-5,8,11,16-17,22-23,26,31-32H,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;6-7,10-11,16-17,21-22,25,30H,4-5,8-9,12-15,18H2,1-2H3,(H,31,34);3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3;4-5,10-13,18,22-24,29H,6-9,14-17,19H2,1-3H3;4-6,9-11,16,20-21,23,31-32H,2-3,7-8,12-15,17H2,1H3;5-6,9-10,15-16,20-21,24,28-29H,3-4,7-8,11-14,17H2,1-2H3;2*3-4,7-9,12,17,21,24,27H,5-6,10-11,13-16,18H2,1-2H3;1H4
InChIKeyFKSRXPKBQYJYTQ-UHFFFAOYSA-N
MW4552.61 g/mol
LogP47.00
Rot. Bonds72

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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone

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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (PubChem CID 158061739) has the molecular formula C249H320F3N41O36S and a molecular weight of 4552.61 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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name4-[[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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
PubChem CID158061739
Molecular FormulaC249H320F3N41O36S
Molecular Weight4552.61 g/mol
Exact Mass4549.41
IUPAC Name4-[[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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
SMILESC.CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1ccc(N2CCC(CN(C)C(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1C.[C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C
InChIInChI=1S/C29H37N5O5.C29H35N5O2.2C28H35N5O4.C28H38N4O3.C27H33F3N4O5.C27H35N5O6.C26H34N4O4.C26H34N4O3S.CH4/c1-3-38-28-17-25(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;1-19-17-24(7-10-26(19)29-3)32-14-12-22(13-15-32)31-28(34)18-37-25-8-4-21(5-9-25)30-23-6-11-27(33(35)36)20(2)16-23;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;1-20-4-11-26(12-5-20)31-16-14-22(15-17-31)19-30(3)28(33)23-6-8-24(9-7-23)29-25-10-13-27(32(34)35)21(2)18-25;1-18-16-22(6-11-25(18)34(36)37)32-20-2-7-23(8-3-20)38-17-26(35)33-14-12-21(13-15-33)31-19-4-9-24(10-5-19)39-27(28,29)30;1-18-15-22(5-9-25(18)31(34)35)28-20-3-7-24(8-4-20)38-17-27(33)30-13-11-21(12-14-30)29-23-6-10-26(32(36)37)19(2)16-23;1-19-3-8-23(9-4-19)28-13-15-29(16-14-28)26(31)18-34-24-10-5-21(6-11-24)27-22-7-12-25(30(32)33)20(2)17-22;1-19-3-8-23(9-4-19)28-13-15-29(16-14-28)26(34)18-33-24-10-5-21(6-11-24)27-22-7-12-25(30(31)32)20(2)17-22;/h4-5,8,11,16-17,22-23,26,31-32H,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;6-7,10-11,16-17,21-22,25,30H,4-5,8-9,12-15,18H2,1-2H3,(H,31,34);3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3;4-5,10-13,18,22-24,29H,6-9,14-17,19H2,1-3H3;4-6,9-11,16,20-21,23,31-32H,2-3,7-8,12-15,17H2,1H3;5-6,9-10,15-16,20-21,24,28-29H,3-4,7-8,11-14,17H2,1-2H3;2*3-4,7-9,12,17,21,24,27H,5-6,10-11,13-16,18H2,1-2H3;1H4
InChIKeyFKSRXPKBQYJYTQ-UHFFFAOYSA-N
XLogP47.00
TPSA916.54 Ų
H-Bond Donors15
H-Bond Acceptors58
Rotatable Bonds72
Heavy Atoms330
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004552.61
LogP ≤ 547.00
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1058

Analyze 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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone (CID 158061739) 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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone.
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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is C.CCOc1cc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(OC(F)(F)F)cc4)CC3)CC2)ccc1[N+](=O)[O-].Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)ccc1[N+](=O)[O-].Cc1ccc(N2CCC(CN(C)C(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.Cc1ccc(N2CCN(C(=S)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)c4)CC3)CC2)cc1.[C-]#[N+]c1ccc(N2CCC(NC(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C)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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
The InChIKey is FKSRXPKBQYJYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5.C29H35N5O2.2C28H35N5O4.C28H38N4O3.C27H33F3N4O5.C27H35N5O6.C26H34N4O4.C26H34N4O3S.CH4/c1-3-38-28-17-25(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;1-19-17-24(7-10-26(19)29-3)32-14-12-22(13-15-32)31-28(34)18-37-25-8-4-21(5-9-25)30-23-6-11-27(33(35)36)20(2)16-23;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;1-20-4-11-26(12-5-20)31-16-14-22(15-17-31)19-30(3)28(33)23-6-8-24(9-7-23)29-25-10-13-27(32(34)35)21(2)18-25;1-18-16-22(6-11-25(18)34(36)37)32-20-2-7-23(8-3-20)38-17-26(35)33-14-12-21(13-15-33)31-19-4-9-24(10-5-19)39-27(28,29)30;1-18-15-22(5-9-25(18)31(34)35)28-20-3-7-24(8-4-20)38-17-27(33)30-13-11-21(12-14-30)29-23-6-10-26(32(36)37)19(2)16-23;1-19-3-8-23(9-4-19)28-13-15-29(16-14-28)26(31)18-34-24-10-5-21(6-11-24)27-22-7-12-25(30(32)33)20(2)17-22;1-19-3-8-23(9-4-19)28-13-15-29(16-14-28)26(34)18-33-24-10-5-21(6-11-24)27-22-7-12-25(30(31)32)20(2)17-22;/h4-5,8,11,16-17,22-23,26,31-32H,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;6-7,10-11,16-17,21-22,25,30H,4-5,8-9,12-15,18H2,1-2H3,(H,31,34);3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3;4-5,10-13,18,22-24,29H,6-9,14-17,19H2,1-3H3;4-6,9-11,16,20-21,23,31-32H,2-3,7-8,12-15,17H2,1H3;5-6,9-10,15-16,20-21,24,28-29H,3-4,7-8,11-14,17H2,1-2H3;2*3-4,7-9,12,17,21,24,27H,5-6,10-11,13-16,18H2,1-2H3;1H4.
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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone?
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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone has a molecular weight of 4552.61 g/mol, XLogP of 47.00, 72 rotatable bonds, 15 hydrogen bond donors, and 58 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-(3-methyl-4-nitroanilino)cyclohexyl]oxyacetamide;methane;N-methyl-4-(3-methyl-4-nitroanilino)-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]cyclohexane-1-carboxamide;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanethione;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone;2-[4-(3-methyl-4-nitroanilino)cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 158061739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).