N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

C48H54F3N7O9 — CID 135389853

About N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide

N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 135389853) has the molecular formula C48H54F3N7O9 and a molecular weight of 929.99 g/mol. Its IUPAC name is N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 135389853
• Molecular Formula: C48H54F3N7O9
• Molecular Weight: 929.99 g/mol
• Exact Mass: 929.39
• IUPAC Name: N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCC(=O)NCCCCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c(N2CCOCC2)c1
• InChI: InChI=1S/C48H54F3N7O9/c1-31-38(26-36(28-53-31)55-44(61)33-10-6-11-35(24-33)48(49,50)51)34-25-41(57-16-18-64-19-17-57)46(54-27-34)67-23-22-65-20-21-66-30-43(60)52-15-5-3-2-4-8-32-9-7-12-37-39(32)29-58(47(37)63)40-13-14-42(59)56-45(40)62/h6-7,9-12,24-28,40H,2-5,8,13-23,29-30H2,1H3,(H,52,60)(H,55,61)(H,56,59,62)
• InChIKey: LKWFCXSWTNUALX-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 190.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.99
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide (CID 135389853) is N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCOCCOCC(=O)NCCCCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c(N2CCOCC2)c1.

What is the InChIKey of N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?

The InChIKey is LKWFCXSWTNUALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F3N7O9/c1-31-38(26-36(28-53-31)55-44(61)33-10-6-11-35(24-33)48(49,50)51)34-25-41(57-16-18-64-19-17-57)46(54-27-34)67-23-22-65-20-21-66-30-43(60)52-15-5-3-2-4-8-32-9-7-12-37-39(32)29-58(47(37)63)40-13-14-42(59)56-45(40)62/h6-7,9-12,24-28,40H,2-5,8,13-23,29-30H2,1H3,(H,52,60)(H,55,61)(H,56,59,62).

What are the key properties of N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide?

N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 929.99 g/mol, XLogP of 5.65, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[2-[2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexylamino]-2-oxoethoxy]ethoxy]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135389853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).