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

C49H58F3N5O10 — CID 166064235

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

N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (PubChem CID 166064235) has the molecular formula C49H58F3N5O10 and a molecular weight of 934.02 g/mol. Its IUPAC name is N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• PubChem CID: 166064235
• Molecular Formula: C49H58F3N5O10
• Molecular Weight: 934.02 g/mol
• Exact Mass: 933.41
• IUPAC Name: N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• SMILES: CCCCC(CN(C)C(=O)Cc1cccc(CNC(=O)c2cc(/C=C/C3CCC(C(F)(F)F)CC3)c(OC)cn2)c1)OCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C49H58F3N5O10/c1-4-5-9-37(67-23-21-65-20-22-66-36-16-17-38-39(27-36)48(63)57(47(38)62)41-18-19-43(58)55-46(41)61)30-56(2)44(59)25-32-7-6-8-33(24-32)28-54-45(60)40-26-34(42(64-3)29-53-40)13-10-31-11-14-35(15-12-31)49(50,51)52/h6-8,10,13,16-17,24,26-27,29,31,35,37,41H,4-5,9,11-12,14-15,18-23,25,28,30H2,1-3H3,(H,54,60)(H,55,58,61)/b13-10+
• InChIKey: LQQBBIDOPAQOFU-JLHYYAGUSA-N
• XLogP: 6.48
• TPSA: 182.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.02
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The IUPAC name of N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (CID 166064235) is N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is CCCCC(CN(C)C(=O)Cc1cccc(CNC(=O)c2cc(/C=C/C3CCC(C(F)(F)F)CC3)c(OC)cn2)c1)OCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.

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

The InChIKey is LQQBBIDOPAQOFU-JLHYYAGUSA-N. The full InChI is InChI=1S/C49H58F3N5O10/c1-4-5-9-37(67-23-21-65-20-22-66-36-16-17-38-39(27-36)48(63)57(47(38)62)41-18-19-43(58)55-46(41)61)30-56(2)44(59)25-32-7-6-8-33(24-32)28-54-45(60)40-26-34(42(64-3)29-53-40)13-10-31-11-14-35(15-12-31)49(50,51)52/h6-8,10,13,16-17,24,26-27,29,31,35,37,41H,4-5,9,11-12,14-15,18-23,25,28,30H2,1-3H3,(H,54,60)(H,55,58,61)/b13-10+.

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

N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide has a molecular weight of 934.02 g/mol, XLogP of 6.48, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]hexyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[(E)-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166064235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).