3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C89H100F6N16O11 — CID 155449598

About 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155449598) has the molecular formula C89H100F6N16O11 and a molecular weight of 1683.87 g/mol. Its IUPAC name is 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155449598
• Molecular Formula: C89H100F6N16O11
• Molecular Weight: 1683.87 g/mol
• Exact Mass: 1682.77
• IUPAC Name: 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CN(CC1CCC(N2Cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCc4ccc(C(F)(F)F)nc4C(=O)Nc4cc5c(cc4N4C[C@H]6C[C@@H]4CO6)C(=O)N(C4CCC(CN6CCC(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC4)C5)cc3C2(C)C)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C89H100F6N16O11/c1-87(2)62-41-72(65(98-80(114)63-10-7-14-73(96-63)88(90,91)92)38-54(62)45-109(87)57-22-17-49(18-23-57)42-102(3)55-31-35-106(36-32-55)66-11-8-13-68-79(66)104(5)86(120)111(68)70-25-28-76(113)101-82(70)116)122-47-52-19-26-74(89(93,94)95)99-77(52)83(117)97-64-37-53-44-108(84(118)61(53)40-71(64)107-46-59-39-58(107)48-121-59)56-20-15-50(16-21-56)43-105-33-29-51(30-34-105)60-9-6-12-67-78(60)103(4)85(119)110(67)69-24-27-75(112)100-81(69)115/h6-14,19,26,37-38,40-41,49-51,55-59,69-70H,15-18,20-25,27-36,39,42-48H2,1-5H3,(H,97,117)(H,98,114)(H,100,112,115)(H,101,113,116)/t49?,50?,56?,57?,58-,59-,69?,70?/m1/s1
• InChIKey: NHALELNPIUTKKS-CPYZQNGVSA-N
• XLogP: 11.44
• TPSA: 285.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.87
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155449598) is 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CN(CC1CCC(N2Cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(OCc4ccc(C(F)(F)F)nc4C(=O)Nc4cc5c(cc4N4C[C@H]6C[C@@H]4CO6)C(=O)N(C4CCC(CN6CCC(c7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CC6)CC4)C5)cc3C2(C)C)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is NHALELNPIUTKKS-CPYZQNGVSA-N. The full InChI is InChI=1S/C89H100F6N16O11/c1-87(2)62-41-72(65(98-80(114)63-10-7-14-73(96-63)88(90,91)92)38-54(62)45-109(87)57-22-17-49(18-23-57)42-102(3)55-31-35-106(36-32-55)66-11-8-13-68-79(66)104(5)86(120)111(68)70-25-28-76(113)101-82(70)116)122-47-52-19-26-74(89(93,94)95)99-77(52)83(117)97-64-37-53-44-108(84(118)61(53)40-71(64)107-46-59-39-58(107)48-121-59)56-20-15-50(16-21-56)43-105-33-29-51(30-34-105)60-9-6-12-67-78(60)103(4)85(119)110(67)69-24-27-75(112)100-81(69)115/h6-14,19,26,37-38,40-41,49-51,55-59,69-70H,15-18,20-25,27-36,39,42-48H2,1-5H3,(H,97,117)(H,98,114)(H,100,112,115)(H,101,113,116)/t49?,50?,56?,57?,58-,59-,69?,70?/m1/s1.

What are the key properties of 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 1683.87 g/mol, XLogP of 11.44, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3,3-dimethyl-6-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]-1H-isoindol-5-yl]oxymethyl]-N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-oxo-3H-isoindol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155449598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).