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

C47H52F4N10O5 — CID 169319851

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

N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319851) has the molecular formula C47H52F4N10O5 and a molecular weight of 912.99 g/mol. Its IUPAC name is N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319851
• Molecular Formula: C47H52F4N10O5
• Molecular Weight: 912.99 g/mol
• Exact Mass: 912.41
• IUPAC Name: N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2CCC(F)(C(=O)Nc3ccc(N4CCC(CN5CCN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C47H52F4N10O5/c1-52-38-6-3-33(27-37(38)47(49,50)51)59-20-14-46(48,15-21-59)45(66)54-40-8-4-34(28-53-40)58-16-10-30(11-17-58)29-56-22-24-60(25-23-56)31-12-18-57(19-13-31)32-2-5-35-36(26-32)44(65)61(43(35)64)39-7-9-41(62)55-42(39)63/h2-6,8,26-28,30-31,39H,7,9-25,29H2,(H,53,54,66)(H,55,62,63)
• InChIKey: QHROWVZCDDEYAN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 146.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.99
LogP ≤ 5	5.50
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)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319851) is N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

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

The canonical SMILES for N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(F)(C(=O)Nc3ccc(N4CCC(CN5CCN(C6CCN(c7ccc8c(c7)C(=O)N(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)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is QHROWVZCDDEYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F4N10O5/c1-52-38-6-3-33(27-37(38)47(49,50)51)59-20-14-46(48,15-21-59)45(66)54-40-8-4-34(28-53-40)58-16-10-30(11-17-58)29-56-22-24-60(25-23-56)31-12-18-57(19-13-31)32-2-5-35-36(26-32)44(65)61(43(35)64)39-7-9-41(62)55-42(39)63/h2-6,8,26-28,30-31,39H,7,9-25,29H2,(H,53,54,66)(H,55,62,63).

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

N-[5-[4-[[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 912.99 g/mol, XLogP of 5.50, 9 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)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]-4-fluoro-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).