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

C24H24F6N8O2 — CID 134197914

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

tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate (PubChem CID 134197914) has the molecular formula C24H24F6N8O2 and a molecular weight of 570.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate
• PubChem CID: 134197914
• Molecular Formula: C24H24F6N8O2
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.19
• IUPAC Name: tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
• InChI: InChI=1S/C24H24F6N8O2/c1-22(2,3)40-21(39)38-11-9-37(10-12-38)20-35-18(15-5-4-6-16(33-15)23(25,26)27)34-19(36-20)32-14-7-8-31-17(13-14)24(28,29)30/h4-8,13H,9-12H2,1-3H3,(H,31,32,34,35,36)
• InChIKey: YKAMHJBJHWWWGU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 109.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.50
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate (CID 134197914) is tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1.

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

The InChIKey is YKAMHJBJHWWWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N8O2/c1-22(2,3)40-21(39)38-11-9-37(10-12-38)20-35-18(15-5-4-6-16(33-15)23(25,26)27)34-19(36-20)32-14-7-8-31-17(13-14)24(28,29)30/h4-8,13H,9-12H2,1-3H3,(H,31,32,34,35,36).

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

tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate has a molecular weight of 570.50 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134197914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).