N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C42H42F4N8O6 — CID 169319551

About N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319551) has the molecular formula C42H42F4N8O6 and a molecular weight of 830.84 g/mol. Its IUPAC name is N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319551
• Molecular Formula: C42H42F4N8O6
• Molecular Weight: 830.84 g/mol
• Exact Mass: 830.32
• IUPAC Name: N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(OCC4CN(CC5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C42H42F4N8O6/c1-47-33-4-2-27(16-31(33)42(44,45)46)52-14-10-26(11-15-52)38(56)49-36-6-3-28(19-48-36)60-23-25-21-51(22-25)20-24-8-12-53(13-9-24)35-18-30-29(17-32(35)43)40(58)54(41(30)59)34-5-7-37(55)50-39(34)57/h2-4,6,16-19,24-26,34H,5,7-15,20-23H2,(H,48,49,56)(H,50,55,57)
• InChIKey: LNWUYTCEGQFFLS-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 148.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.84
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319551) is N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(OCC4CN(CC5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is LNWUYTCEGQFFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F4N8O6/c1-47-33-4-2-27(16-31(33)42(44,45)46)52-14-10-26(11-15-52)38(56)49-36-6-3-28(19-48-36)60-23-25-21-51(22-25)20-24-8-12-53(13-9-24)35-18-30-29(17-32(35)43)40(58)54(41(30)59)34-5-7-37(55)50-39(34)57/h2-4,6,16-19,24-26,34H,5,7-15,20-23H2,(H,48,49,56)(H,50,55,57).

What are the key properties of N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 830.84 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]azetidin-3-yl]methoxy]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).