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

C42H44F3N5O8 — CID 166064231

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

N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (PubChem CID 166064231) has the molecular formula C42H44F3N5O8 and a molecular weight of 803.83 g/mol. Its IUPAC name is N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide
• PubChem CID: 166064231
• Molecular Formula: C42H44F3N5O8
• Molecular Weight: 803.83 g/mol
• Exact Mass: 803.31
• IUPAC Name: N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-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)CCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)c2)cc1C=CC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C42H44F3N5O8/c1-49(17-4-18-58-30-13-14-31-32(22-30)41(56)50(40(31)55)34-15-16-36(51)48-39(34)54)37(52)20-26-5-3-6-27(19-26)23-47-38(53)33-21-28(35(57-2)24-46-33)10-7-25-8-11-29(12-9-25)42(43,44)45/h3,5-7,10,13-14,19,21-22,24-25,29,34H,4,8-9,11-12,15-18,20,23H2,1-2H3,(H,47,53)(H,48,51,54)
• InChIKey: VEAUZFXDMMGVNT-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.83
LogP ≤ 5	5.27
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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The IUPAC name of N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide (CID 166064231) is N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-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)CCCOc3ccc4c(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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide?

The InChIKey is VEAUZFXDMMGVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F3N5O8/c1-49(17-4-18-58-30-13-14-31-32(22-30)41(56)50(40(31)55)34-15-16-36(51)48-39(34)54)37(52)20-26-5-3-6-27(19-26)23-47-38(53)33-21-28(35(57-2)24-46-33)10-7-25-8-11-29(12-9-25)42(43,44)45/h3,5-7,10,13-14,19,21-22,24-25,29,34H,4,8-9,11-12,15-18,20,23H2,1-2H3,(H,47,53)(H,48,51,54).

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

N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide has a molecular weight of 803.83 g/mol, XLogP of 5.27, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypropyl-methylamino]-2-oxoethyl]phenyl]methyl]-5-methoxy-4-[2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166064231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).