N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C97H96F6N14O19S — CID 162024015

IUPACN-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)cc1.O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H44F3N7O8.C39H42F3N5O6S.C13H10N2O5/c46-45(47,48)31-6-4-5-30(26-31)40(57)51-44-49-36-25-29(9-12-37(36)54(44)32-7-2-1-3-8-32)28-53-17-15-52(16-18-53)19-20-61-21-22-62-23-24-63-33-10-11-34-35(27-33)43(60)55(42(34)59)38-13-14-39(56)50-41(38)58;1-29-10-13-34(14-11-29)54(49,50)53-25-24-52-23-22-51-21-20-45-16-18-46(19-17-45)28-30-12-15-36-35(26-30)43-38(47(36)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(27-31)39(40,41)42;16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-12,25-27,38H,13-24,28H2,(H,49,51,57)(H,50,56,58);2-15,26-27H,16-25,28H2,1H3,(H,43,44,48);1-2,5,9,16H,3-4H2,(H,14,17,18)
InChIKeyYVCXISXMVGSYMH-UHFFFAOYSA-N
MW1907.97 g/mol
LogP10.88
Rot. Bonds33

About N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 162024015) has the molecular formula C97H96F6N14O19S and a molecular weight of 1907.97 g/mol. Its IUPAC name is N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound NameN-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID162024015
Molecular FormulaC97H96F6N14O19S
Molecular Weight1907.97 g/mol
Exact Mass1906.66
IUPAC NameN-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)cc1.O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H44F3N7O8.C39H42F3N5O6S.C13H10N2O5/c46-45(47,48)31-6-4-5-30(26-31)40(57)51-44-49-36-25-29(9-12-37(36)54(44)32-7-2-1-3-8-32)28-53-17-15-52(16-18-53)19-20-61-21-22-62-23-24-63-33-10-11-34-35(27-33)43(60)55(42(34)59)38-13-14-39(56)50-41(38)58;1-29-10-13-34(14-11-29)54(49,50)53-25-24-52-23-22-51-21-20-45-16-18-46(19-17-45)28-30-12-15-36-35(26-30)43-38(47(36)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(27-31)39(40,41)42;16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-12,25-27,38H,13-24,28H2,(H,49,51,57)(H,50,56,58);2-15,26-27H,16-25,28H2,1H3,(H,43,44,48);1-2,5,9,16H,3-4H2,(H,14,17,18)
InChIKeyYVCXISXMVGSYMH-UHFFFAOYSA-N
XLogP10.88
TPSA383.65 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds33
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001907.97
LogP ≤ 510.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138656977
N-[5-[[4-[2-[2-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 155510495
US11065231, Example 7
CID 138620505
US11065231, Example 2
CID 138620549
US11065231, Example 1
CID 138620559
US11065231, Example 4
CID 138620567
US11065231, Example 10
CID 138620569
US11065231, Example 6
CID 138620614
US11065231, Example 5
CID 138657000
US11065231, Example 57
CID 138620571
US11065231, Example 55
CID 138620574
US11065231, Example 53
CID 138620579

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 162024015) is N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCN2CCN(Cc3ccc4c(c3)nc(NC(=O)c3cccc(C(F)(F)F)c3)n4-c3ccccc3)CC2)cc1.O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6-c5ccccc5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is YVCXISXMVGSYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F3N7O8.C39H42F3N5O6S.C13H10N2O5/c46-45(47,48)31-6-4-5-30(26-31)40(57)51-44-49-36-25-29(9-12-37(36)54(44)32-7-2-1-3-8-32)28-53-17-15-52(16-18-53)19-20-61-21-22-62-23-24-63-33-10-11-34-35(27-33)43(60)55(42(34)59)38-13-14-39(56)50-41(38)58;1-29-10-13-34(14-11-29)54(49,50)53-25-24-52-23-22-51-21-20-45-16-18-46(19-17-45)28-30-12-15-36-35(26-30)43-38(47(36)33-8-3-2-4-9-33)44-37(48)31-6-5-7-32(27-31)39(40,41)42;16-6-1-2-7-8(5-6)13(20)15(12(7)19)9-3-4-10(17)14-11(9)18/h1-12,25-27,38H,13-24,28H2,(H,49,51,57)(H,50,56,58);2-15,26-27H,16-25,28H2,1H3,(H,43,44,48);1-2,5,9,16H,3-4H2,(H,14,17,18).
What are the key properties of N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 1907.97 g/mol, XLogP of 10.88, 33 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-phenylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide;2-(2,6-dioxopiperidin-3-yl)-5-hydroxyisoindole-1,3-dione;2-[2-[2-[4-[[1-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-5-yl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162024015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).