4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol

C21H16F9N7O — CID 134197857

About 4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol

4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol (PubChem CID 134197857) has the molecular formula C21H16F9N7O and a molecular weight of 553.39 g/mol. Its IUPAC name is 4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
• PubChem CID: 134197857
• Molecular Formula: C21H16F9N7O
• Molecular Weight: 553.39 g/mol
• Exact Mass: 553.13
• IUPAC Name: 4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol
• SMILES: OC1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
• InChI: InChI=1S/C21H16F9N7O/c22-19(23,24)13-3-1-2-12(33-13)15-34-16(32-11-4-7-31-14(10-11)20(25,26)27)36-17(35-15)37-8-5-18(38,6-9-37)21(28,29)30/h1-4,7,10,38H,5-6,8-9H2,(H,31,32,34,35,36)
• InChIKey: JFBQMGFGCJNDDZ-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 99.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.39
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol (CID 134197857) is 4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol.

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

The canonical SMILES for 4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol is OC1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1.

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

The InChIKey is JFBQMGFGCJNDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F9N7O/c22-19(23,24)13-3-1-2-12(33-13)15-34-16(32-11-4-7-31-14(10-11)20(25,26)27)36-17(35-15)37-8-5-18(38,6-9-37)21(28,29)30/h1-4,7,10,38H,5-6,8-9H2,(H,31,32,34,35,36).

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

4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol has a molecular weight of 553.39 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-4-ol is sourced from PubChem (CID 134197857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).