1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one

C26H27F6N7O2 — CID 58039963

About 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one

1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one (PubChem CID 58039963) has the molecular formula C26H27F6N7O2 and a molecular weight of 583.54 g/mol. Its IUPAC name is 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one
• PubChem CID: 58039963
• Molecular Formula: C26H27F6N7O2
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.21
• IUPAC Name: 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one
• SMILES: Cc1ccnc(CC(=O)CN2CCC(Nc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)CC2)c1
• InChI: InChI=1S/C26H27F6N7O2/c1-16-5-8-33-20(11-16)13-21(40)14-39-9-6-18(7-10-39)34-22-36-23(38-24(37-22)41-15-25(27,28)29)35-19-4-2-3-17(12-19)26(30,31)32/h2-5,8,11-12,18H,6-7,9-10,13-15H2,1H3,(H2,34,35,36,37,38)
• InChIKey: NVWSAIQIINYLSX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one?

The IUPAC name of 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one (CID 58039963) is 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one.

What is the SMILES notation for 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one?

The canonical SMILES for 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one is Cc1ccnc(CC(=O)CN2CCC(Nc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)CC2)c1.

What is the InChIKey of 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one?

The InChIKey is NVWSAIQIINYLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N7O2/c1-16-5-8-33-20(11-16)13-21(40)14-39-9-6-18(7-10-39)34-22-36-23(38-24(37-22)41-15-25(27,28)29)35-19-4-2-3-17(12-19)26(30,31)32/h2-5,8,11-12,18H,6-7,9-10,13-15H2,1H3,(H2,34,35,36,37,38).

What are the key properties of 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one?

1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one has a molecular weight of 583.54 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 58039963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).