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

C19H12F9N7O — CID 134197863

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

3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol (PubChem CID 134197863) has the molecular formula C19H12F9N7O and a molecular weight of 525.34 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol.

Molecular Properties

• Compound Name: 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol
• PubChem CID: 134197863
• Molecular Formula: C19H12F9N7O
• Molecular Weight: 525.34 g/mol
• Exact Mass: 525.10
• IUPAC Name: 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol
• SMILES: OC1(C(F)(F)F)CN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
• InChI: InChI=1S/C19H12F9N7O/c20-17(21,22)11-3-1-2-10(31-11)13-32-14(30-9-4-5-29-12(6-9)18(23,24)25)34-15(33-13)35-7-16(36,8-35)19(26,27)28/h1-6,36H,7-8H2,(H,29,30,32,33,34)
• InChIKey: MDVURMOBONBHTR-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 99.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.34
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol (CID 134197863) is 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol.

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

The canonical SMILES for 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol is OC1(C(F)(F)F)CN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1.

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

The InChIKey is MDVURMOBONBHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F9N7O/c20-17(21,22)11-3-1-2-10(31-11)13-32-14(30-9-4-5-29-12(6-9)18(23,24)25)34-15(33-13)35-7-16(36,8-35)19(26,27)28/h1-6,36H,7-8H2,(H,29,30,32,33,34).

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

3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol has a molecular weight of 525.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]azetidin-3-ol is sourced from PubChem (CID 134197863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).