tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H33F3N6O3 — CID 169319579

About tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 169319579) has the molecular formula C28H33F3N6O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 169319579
• Molecular Formula: C28H33F3N6O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.26
• IUPAC Name: tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C28H33F3N6O3/c1-27(2,3)40-26(39)37-15-13-36(14-16-37)21-6-8-24(33-18-21)34-25(38)19-9-11-35(12-10-19)20-5-7-23(32-4)22(17-20)28(29,30)31/h5-8,17-19H,9-16H2,1-3H3,(H,33,34,38)
• InChIKey: MAZQKKBGNBTQQQ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 82.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 169319579) is tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)CC2)cc1C(F)(F)F.

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

The InChIKey is MAZQKKBGNBTQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O3/c1-27(2,3)40-26(39)37-15-13-36(14-16-37)21-6-8-24(33-18-21)34-25(38)19-9-11-35(12-10-19)20-5-7-23(32-4)22(17-20)28(29,30)31/h5-8,17-19H,9-16H2,1-3H3,(H,33,34,38).

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

tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 558.61 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 169319579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).