tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C36H47F3N8O3 — CID 169319800

About tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 169319800) has the molecular formula C36H47F3N8O3 and a molecular weight of 696.82 g/mol. Its IUPAC name is tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 169319800
• Molecular Formula: C36H47F3N8O3
• Molecular Weight: 696.82 g/mol
• Exact Mass: 696.37
• IUPAC Name: tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3cnc(N4CCC(CN5CC6(CCN(C(=O)OC(C)(C)C)CC6)C5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C36H47F3N8O3/c1-34(2,3)50-33(49)47-17-11-35(12-18-47)23-44(24-35)22-25-7-13-46(14-8-25)31-21-41-30(20-42-31)43-32(48)26-9-15-45(16-10-26)27-5-6-29(40-4)28(19-27)36(37,38)39/h5-6,19-21,25-26H,7-18,22-24H2,1-3H3,(H,41,43,48)
• InChIKey: JKZOSXHIELCQLJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 98.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.82
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 169319800) is tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3cnc(N4CCC(CN5CC6(CCN(C(=O)OC(C)(C)C)CC6)C5)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is JKZOSXHIELCQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N8O3/c1-34(2,3)50-33(49)47-17-11-35(12-18-47)23-44(24-35)22-25-7-13-46(14-8-25)31-21-41-30(20-42-31)43-32(48)26-9-15-45(16-10-26)27-5-6-29(40-4)28(19-27)36(37,38)39/h5-6,19-21,25-26H,7-18,22-24H2,1-3H3,(H,41,43,48).

What are the key properties of tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 696.82 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[5-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]pyrazin-2-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 169319800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).