N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C52H62F3N9O12 — CID 166016417

About N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166016417) has the molecular formula C52H62F3N9O12 and a molecular weight of 1062.11 g/mol. Its IUPAC name is N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 166016417
• Molecular Formula: C52H62F3N9O12
• Molecular Weight: 1062.11 g/mol
• Exact Mass: 1061.45
• IUPAC Name: N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: Nc1ccc(-c2cccc(CN3CCN(CCNC(=O)CCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F
• InChI: InChI=1S/C52H62F3N9O12/c53-52(54,55)39-31-46(67)59-32-38(39)48(68)60-42-30-36(7-8-40(42)56)35-4-1-3-34(29-35)33-63-17-15-62(16-18-63)14-12-58-44(65)11-19-72-21-23-74-25-27-76-28-26-75-24-22-73-20-13-57-41-6-2-5-37-47(41)51(71)64(50(37)70)43-9-10-45(66)61-49(43)69/h1-8,29-32,43,57H,9-28,33,56H2,(H,58,65)(H,59,67)(H,60,68)(H,61,66,69)
• InChIKey: BJDHFCCMFBURRG-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 265.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.11
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166016417) is N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is Nc1ccc(-c2cccc(CN3CCN(CCNC(=O)CCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c2)cc1NC(=O)c1c[nH]c(=O)cc1C(F)(F)F.

What is the InChIKey of N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is BJDHFCCMFBURRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62F3N9O12/c53-52(54,55)39-31-46(67)59-32-38(39)48(68)60-42-30-36(7-8-40(42)56)35-4-1-3-34(29-35)33-63-17-15-62(16-18-63)14-12-58-44(65)11-19-72-21-23-74-25-27-76-28-26-75-24-22-73-20-13-57-41-6-2-5-37-47(41)51(71)64(50(37)70)43-9-10-45(66)61-49(43)69/h1-8,29-32,43,57H,9-28,33,56H2,(H,58,65)(H,59,67)(H,60,68)(H,61,66,69).

What are the key properties of N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1062.11 g/mol, XLogP of 3.12, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-[3-[[4-[2-[3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]piperazin-1-yl]methyl]phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166016417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).