4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile

C172H211ClF6N28O21S — CID 161159739

IUPAC4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
SMILESCOc1cc(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)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)c(Cl)c4)CC3)CC2)ccc1C#N.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(OCC(C)C)c4)CC3)CC2)ccc1C#N.[C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C
InChIInChI=1S/C31H41N5O5.C29H35N5O2.C28H32ClF3N4O2S.C28H33F3N4O3.C28H35N5O5.C28H35N5O4/c1-21(2)19-41-30-17-27(8-11-29(30)36(38)39)34-25-12-14-35(15-13-25)31(37)20-40-28-9-6-24(7-10-28)33-26-5-4-23(18-32)22(3)16-26;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;1-18-14-22(3-2-19(18)16-33)34-20-4-7-24(8-5-20)38-17-27(37)36-12-10-21(11-13-36)35-23-6-9-26(25(29)15-23)39-28(30,31)32;1-19-16-24(3-2-20(19)17-32)34-22-4-8-25(9-5-22)37-18-27(36)35-14-12-23(13-15-35)33-21-6-10-26(11-7-21)38-28(29,30)31;1-19-15-23(4-3-20(19)17-29)30-21-5-8-25(9-6-21)38-18-28(34)32-13-11-22(12-14-32)31-24-7-10-26(33(35)36)27(16-24)37-2;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/h4-5,8,11,16-17,21,24-25,28,33-34H,6-7,9-10,12-15,19-20H2,1-3H3;4-5,8,11,16-17,23-24,27,32-33H,6-7,9-10,12-15,19H2,1-2H3;2-3,6,9,14-15,20-21,24,34-35H,4-5,7-8,10-13,17H2,1H3;2-3,6-7,10-11,16,22-23,25,33-34H,4-5,8-9,12-15,18H2,1H3;3-4,7,10,15-16,21-22,25,30-31H,5-6,8-9,11-14,18H2,1-2H3;3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3
InChIKeyUPTOVAJLRPTCRH-UHFFFAOYSA-N
MW3188.26 g/mol
LogP33.36
Rot. Bonds51

About 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile

4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (PubChem CID 161159739) has the molecular formula C172H211ClF6N28O21S and a molecular weight of 3188.26 g/mol. Its IUPAC name is 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
PubChem CID161159739
Molecular FormulaC172H211ClF6N28O21S
Molecular Weight3188.26 g/mol
Exact Mass3185.56
IUPAC Name4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile
SMILESCOc1cc(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)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)c(Cl)c4)CC3)CC2)ccc1C#N.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(OCC(C)C)c4)CC3)CC2)ccc1C#N.[C-]#[N+]c1ccc(NC2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C)c4)CC3)CC2)cc1C
InChIInChI=1S/C31H41N5O5.C29H35N5O2.C28H32ClF3N4O2S.C28H33F3N4O3.C28H35N5O5.C28H35N5O4/c1-21(2)19-41-30-17-27(8-11-29(30)36(38)39)34-25-12-14-35(15-13-25)31(37)20-40-28-9-6-24(7-10-28)33-26-5-4-23(18-32)22(3)16-26;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;1-18-14-22(3-2-19(18)16-33)34-20-4-7-24(8-5-20)38-17-27(37)36-12-10-21(11-13-36)35-23-6-9-26(25(29)15-23)39-28(30,31)32;1-19-16-24(3-2-20(19)17-32)34-22-4-8-25(9-5-22)37-18-27(36)35-14-12-23(13-15-35)33-21-6-10-26(11-7-21)38-28(29,30)31;1-19-15-23(4-3-20(19)17-29)30-21-5-8-25(9-6-21)38-18-28(34)32-13-11-22(12-14-32)31-24-7-10-26(33(35)36)27(16-24)37-2;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/h4-5,8,11,16-17,21,24-25,28,33-34H,6-7,9-10,12-15,19-20H2,1-3H3;4-5,8,11,16-17,23-24,27,32-33H,6-7,9-10,12-15,19H2,1-2H3;2-3,6,9,14-15,20-21,24,34-35H,4-5,7-8,10-13,17H2,1H3;2-3,6-7,10-11,16,22-23,25,33-34H,4-5,8-9,12-15,18H2,1H3;3-4,7,10,15-16,21-22,25,30-31H,5-6,8-9,11-14,18H2,1-2H3;3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3
InChIKeyUPTOVAJLRPTCRH-UHFFFAOYSA-N
XLogP33.36
TPSA625.81 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds51
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003188.26
LogP ≤ 533.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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'}

Analyze 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile with MolForge

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Related Compounds

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;1-[4-(4-methoxyanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;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-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
CID 157416723
CID 157924300
CID 157924300
CID 158061739
CID 158061739
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyano-3-methylanilino)piperidin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone;1-[4-(4-isocyanophenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanethione;2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethanone
CID 159855795
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile (CID 161159739) is 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is COc1cc(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)ccc1C#N.Cc1cc(NC2CCC(OCC(=O)N3CCC(Nc4ccc(SC(F)(F)F)c(Cl)c4)CC3)CC2)ccc1C#N.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(OCC(C)C)c4)CC3)CC2)ccc1C#N.[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-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
The InChIKey is UPTOVAJLRPTCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5.C29H35N5O2.C28H32ClF3N4O2S.C28H33F3N4O3.C28H35N5O5.C28H35N5O4/c1-21(2)19-41-30-17-27(8-11-29(30)36(38)39)34-25-12-14-35(15-13-25)31(37)20-40-28-9-6-24(7-10-28)33-26-5-4-23(18-32)22(3)16-26;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;1-18-14-22(3-2-19(18)16-33)34-20-4-7-24(8-5-20)38-17-27(37)36-12-10-21(11-13-36)35-23-6-9-26(25(29)15-23)39-28(30,31)32;1-19-16-24(3-2-20(19)17-32)34-22-4-8-25(9-5-22)37-18-27(36)35-14-12-23(13-15-35)33-21-6-10-26(11-7-21)38-28(29,30)31;1-19-15-23(4-3-20(19)17-29)30-21-5-8-25(9-6-21)38-18-28(34)32-13-11-22(12-14-32)31-24-7-10-26(33(35)36)27(16-24)37-2;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/h4-5,8,11,16-17,21,24-25,28,33-34H,6-7,9-10,12-15,19-20H2,1-3H3;4-5,8,11,16-17,23-24,27,32-33H,6-7,9-10,12-15,19H2,1-2H3;2-3,6,9,14-15,20-21,24,34-35H,4-5,7-8,10-13,17H2,1H3;2-3,6-7,10-11,16,22-23,25,33-34H,4-5,8-9,12-15,18H2,1H3;3-4,7,10,15-16,21-22,25,30-31H,5-6,8-9,11-14,18H2,1-2H3;3-4,7,10,15-16,22-23,26,30-31H,5-6,8-9,11-14,18H2,1-2H3.
What are the key properties of 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile?
4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile has a molecular weight of 3188.26 g/mol, XLogP of 33.36, 51 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-[3-chloro-4-(trifluoromethylsulfanyl)anilino]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;4-[[4-[2-[4-(3-methoxy-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-methylbenzonitrile;2-methyl-4-[[4-[2-[4-(3-methyl-4-nitroanilino)piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-[4-[3-(2-methylpropoxy)-4-nitroanilino]piperidin-1-yl]-2-oxoethoxy]cyclohexyl]amino]benzonitrile;2-methyl-4-[[4-[2-oxo-2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]ethoxy]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 161159739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).