N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide

C47H56F3N11O4 — CID 169319683

About N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide

N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 169319683) has the molecular formula C47H56F3N11O4 and a molecular weight of 896.03 g/mol. Its IUPAC name is N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 169319683
• Molecular Formula: C47H56F3N11O4
• Molecular Weight: 896.03 g/mol
• Exact Mass: 895.45
• IUPAC Name: N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide
• SMILES: [C-]#[N+]c1ncc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C47H56F3N11O4/c1-51-43-39(47(48,49)50)25-37(27-53-43)60-18-12-33(13-19-60)44(63)54-41-6-3-36(26-52-41)59-16-10-32(11-17-59)29-57-22-20-56(21-23-57)28-31-8-14-58(15-9-31)35-2-4-38-34(24-35)30-61(46(38)65)40-5-7-42(62)55-45(40)64/h2-4,6,24-27,31-33,40H,5,7-23,28-30H2,(H,52,54,63)(H,55,62,64)
• InChIKey: PZPAYNGGPJHWHI-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 141.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.03
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide (CID 169319683) is N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide is [C-]#[N+]c1ncc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CC6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is PZPAYNGGPJHWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F3N11O4/c1-51-43-39(47(48,49)50)25-37(27-53-43)60-18-12-33(13-19-60)44(63)54-41-6-3-36(26-52-41)59-16-10-32(11-17-59)29-57-22-20-56(21-23-57)28-31-8-14-58(15-9-31)35-2-4-38-34(24-35)30-61(46(38)65)40-5-7-42(62)55-45(40)64/h2-4,6,24-27,31-33,40H,5,7-23,28-30H2,(H,52,54,63)(H,55,62,64).

What are the key properties of N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide?

N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 896.03 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-1-[6-isocyano-5-(trifluoromethyl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).