tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

C24H26ClF3N8O2 — CID 175760267

About tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175760267) has the molecular formula C24H26ClF3N8O2 and a molecular weight of 550.97 g/mol. Its IUPAC name is tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175760267
• Molecular Formula: C24H26ClF3N8O2
• Molecular Weight: 550.97 g/mol
• Exact Mass: 550.18
• IUPAC Name: tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(Cl)n2)n1
• InChI: InChI=1S/C24H26ClF3N8O2/c1-23(2,3)38-22(37)36-12-5-4-9-18(36)32-21-34-19(15-7-6-8-17(25)31-15)33-20(35-21)30-14-10-11-29-16(13-14)24(26,27)28/h6-8,10-11,13,18H,4-5,9,12H2,1-3H3,(H2,29,30,32,33,34,35)
• InChIKey: DRFDMKCBFFIRJV-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 118.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.97
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (CID 175760267) is tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(Cl)n2)n1.

What is the InChIKey of tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is DRFDMKCBFFIRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N8O2/c1-23(2,3)38-22(37)36-12-5-4-9-18(36)32-21-34-19(15-7-6-8-17(25)31-15)33-20(35-21)30-14-10-11-29-16(13-14)24(26,27)28/h6-8,10-11,13,18H,4-5,9,12H2,1-3H3,(H2,29,30,32,33,34,35).

What are the key properties of tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 550.97 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-(6-chloro-2-pyridinyl)-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175760267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).