[1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride

C110H182Cl3F2N11O19P4S4 — CID 161231753

About [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride

[1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride (PubChem CID 161231753) has the molecular formula C110H182Cl3F2N11O19P4S4 and a molecular weight of 2359.24 g/mol. Its IUPAC name is [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride.

Molecular Properties

• Compound Name: [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride
• PubChem CID: 161231753
• Molecular Formula: C110H182Cl3F2N11O19P4S4
• Molecular Weight: 2359.24 g/mol
• Exact Mass: 2356.05
• IUPAC Name: [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride
• SMILES: C.CC(C)(C)OP(=O)(OC1CCN(CC[C@@H](N)CSc2ccccc2)CC1)OC(C)(C)C.CC(C)(C)OP(=O)(OC1CCNCC1)OC(C)(C)C.CC(C)OP(OC(C)(C)C)N(C(C)C)C(C)C.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(OP(=O)(O)O)CC1)CSc1ccccc1.ClCCCl.F.OC1CCNCC1
• InChI: InChI=1S/C53H63ClFN6O8PS3.C23H41N2O4PS.C13H28NO4P.C13H30NO2P.C5H11NO.C2H4Cl2.CH4.FH/c1-36(2)61-38(4)53(72(5,65)66)51(52(61)39-11-13-41(54)14-12-39)40-32-42(55)34-46(33-40)60-29-27-59(28-30-60)45-17-15-43(16-18-45)57-73(67,68)49-19-20-50(37(3)31-49)56-44(35-71-48-9-7-6-8-10-48)21-24-58-25-22-47(23-26-58)69-70(62,63)64;1-22(2,3)28-30(26,29-23(4,5)6)27-20-13-16-25(17-14-20)15-12-19(24)18-31-21-10-8-7-9-11-21;1-12(2,3)17-19(15,18-13(4,5)6)16-11-7-9-14-10-8-11;1-10(2)14(11(3)4)17(15-12(5)6)16-13(7,8)9;7-5-1-3-6-4-2-5;3-1-2-4;;/h6-20,31-34,36,44,47,56-57H,21-30,35H2,1-5H3,(H2,62,63,64);7-11,19-20H,12-18,24H2,1-6H3;11,14H,7-10H2,1-6H3;10-12H,1-9H3;5-7H,1-4H2;1-2H2;1H4;1H/t44-;19-;;;;;;/m11....../s1
• InChIKey: UYVMXXJWEBQYFS-HKNMFLKFSA-N
• XLogP: 26.64
• TPSA: 358.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 40
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2359.24
LogP ≤ 5	26.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride?

The IUPAC name of [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride (CID 161231753) is [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride.

What is the SMILES notation for [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride?

The canonical SMILES for [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride is C.CC(C)(C)OP(=O)(OC1CCN(CC[C@@H](N)CSc2ccccc2)CC1)OC(C)(C)C.CC(C)(C)OP(=O)(OC1CCNCC1)OC(C)(C)C.CC(C)OP(OC(C)(C)C)N(C(C)C)C(C)C.Cc1cc(S(=O)(=O)Nc2ccc(N3CCN(c4cc(F)cc(-c5c(S(C)(=O)=O)c(C)n(C(C)C)c5-c5ccc(Cl)cc5)c4)CC3)cc2)ccc1N[C@H](CCN1CCC(OP(=O)(O)O)CC1)CSc1ccccc1.ClCCCl.F.OC1CCNCC1.

What is the InChIKey of [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride?

The InChIKey is UYVMXXJWEBQYFS-HKNMFLKFSA-N. The full InChI is InChI=1S/C53H63ClFN6O8PS3.C23H41N2O4PS.C13H28NO4P.C13H30NO2P.C5H11NO.C2H4Cl2.CH4.FH/c1-36(2)61-38(4)53(72(5,65)66)51(52(61)39-11-13-41(54)14-12-39)40-32-42(55)34-46(33-40)60-29-27-59(28-30-60)45-17-15-43(16-18-45)57-73(67,68)49-19-20-50(37(3)31-49)56-44(35-71-48-9-7-6-8-10-48)21-24-58-25-22-47(23-26-58)69-70(62,63)64;1-22(2,3)28-30(26,29-23(4,5)6)27-20-13-16-25(17-14-20)15-12-19(24)18-31-21-10-8-7-9-11-21;1-12(2,3)17-19(15,18-13(4,5)6)16-11-7-9-14-10-8-11;1-10(2)14(11(3)4)17(15-12(5)6)16-13(7,8)9;7-5-1-3-6-4-2-5;3-1-2-4;;/h6-20,31-34,36,44,47,56-57H,21-30,35H2,1-5H3,(H2,62,63,64);7-11,19-20H,12-18,24H2,1-6H3;11,14H,7-10H2,1-6H3;10-12H,1-9H3;5-7H,1-4H2;1-2H2;1H4;1H/t44-;19-;;;;;;/m11....../s1.

What are the key properties of [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride?

[1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride has a molecular weight of 2359.24 g/mol, XLogP of 26.64, 40 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3R)-3-amino-4-phenylsulfanylbutyl]piperidin-4-yl] ditert-butyl phosphate;[1-[(3R)-3-[4-[[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]piperidin-4-yl] dihydrogen phosphate;ditert-butyl piperidin-4-yl phosphate;1,2-dichloroethane;methane;N-[(2-methylpropan-2-yl)oxy-propan-2-yloxyphosphanyl]-N-propan-2-ylpropan-2-amine;piperidin-4-ol;hydrofluoride is sourced from PubChem (CID 161231753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).