tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C37H45F3N6O3 — CID 169319814

About tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 169319814) has the molecular formula C37H45F3N6O3 and a molecular weight of 678.80 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 169319814
• Molecular Formula: C37H45F3N6O3
• Molecular Weight: 678.80 g/mol
• Exact Mass: 678.35
• IUPAC Name: tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(C#CC4CCN(CC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C37H45F3N6O3/c1-36(2,3)49-35(48)46-19-13-28(14-20-46)25-44-17-11-26(12-18-44)5-6-27-7-10-33(42-24-27)43-34(47)29-15-21-45(22-16-29)30-8-9-32(41-4)31(23-30)37(38,39)40/h7-10,23-24,26,28-29H,11-22,25H2,1-3H3,(H,42,43,47)
• InChIKey: MBIOZMIYQITVAQ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 82.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 169319814) is tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(C#CC4CCN(CC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is MBIOZMIYQITVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N6O3/c1-36(2,3)49-35(48)46-19-13-28(14-20-46)25-44-17-11-26(12-18-44)5-6-27-7-10-33(42-24-27)43-34(47)29-15-21-45(22-16-29)30-8-9-32(41-4)31(23-30)37(38,39)40/h7-10,23-24,26,28-29H,11-22,25H2,1-3H3,(H,42,43,47).

What are the key properties of tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 678.80 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]ethynyl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169319814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).