N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

C45H50F3N5O8 — CID 166064291

About N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide

N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (PubChem CID 166064291) has the molecular formula C45H50F3N5O8 and a molecular weight of 845.92 g/mol. Its IUPAC name is N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• PubChem CID: 166064291
• Molecular Formula: C45H50F3N5O8
• Molecular Weight: 845.92 g/mol
• Exact Mass: 845.36
• IUPAC Name: N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• SMILES: COc1cnc(C(=O)NCc2cccc(CC(=O)N(C)CCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1C=CC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C45H50F3N5O8/c1-52(20-5-3-4-6-21-61-33-16-17-34-35(25-33)44(59)53(43(34)58)37-18-19-39(54)51-42(37)57)40(55)23-29-8-7-9-30(22-29)26-50-41(56)36-24-31(38(60-2)27-49-36)13-10-28-11-14-32(15-12-28)45(46,47)48/h7-10,13,16-17,22,24-25,27-28,32,37H,3-6,11-12,14-15,18-21,23,26H2,1-2H3,(H,50,56)(H,51,54,57)
• InChIKey: LKIFDBKGINZCKR-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.92
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The IUPAC name of N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (CID 166064291) is N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is COc1cnc(C(=O)NCc2cccc(CC(=O)N(C)CCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1C=CC1CCC(C(F)(F)F)CC1.

What is the InChIKey of N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The InChIKey is LKIFDBKGINZCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3N5O8/c1-52(20-5-3-4-6-21-61-33-16-17-34-35(25-33)44(59)53(43(34)58)37-18-19-39(54)51-42(37)57)40(55)23-29-8-7-9-30(22-29)26-50-41(56)36-24-31(38(60-2)27-49-36)13-10-28-11-14-32(15-12-28)45(46,47)48/h7-10,13,16-17,22,24-25,27-28,32,37H,3-6,11-12,14-15,18-21,23,26H2,1-2H3,(H,50,56)(H,51,54,57).

What are the key properties of N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide has a molecular weight of 845.92 g/mol, XLogP of 6.44, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyhexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166064291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).