4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C22H21F6N7O — CID 58040339

About 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 58040339) has the molecular formula C22H21F6N7O and a molecular weight of 513.45 g/mol. Its IUPAC name is 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 58040339
• Molecular Formula: C22H21F6N7O
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.17
• IUPAC Name: 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• SMILES: FC(F)(F)COc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3ccccn3)CC2)n1
• InChI: InChI=1S/C22H21F6N7O/c23-21(24,25)14-36-20-32-18(30-16-6-3-4-15(12-16)22(26,27)28)31-19(33-20)35-10-8-34(9-11-35)13-17-5-1-2-7-29-17/h1-7,12H,8-11,13-14H2,(H,30,31,32,33)
• InChIKey: YKFFIPCZOXJCBX-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 79.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 58040339) is 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is FC(F)(F)COc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(Cc3ccccn3)CC2)n1.

What is the InChIKey of 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The InChIKey is YKFFIPCZOXJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N7O/c23-21(24,25)14-36-20-32-18(30-16-6-3-4-15(12-16)22(26,27)28)31-19(33-20)35-10-8-34(9-11-35)13-17-5-1-2-7-29-17/h1-7,12H,8-11,13-14H2,(H,30,31,32,33).

What are the key properties of 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 513.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58040339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).