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

C20H14F9N7O — CID 134197889

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

3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol (PubChem CID 134197889) has the molecular formula C20H14F9N7O and a molecular weight of 539.36 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]pyrrolidin-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]pyrrolidin-3-ol
• PubChem CID: 134197889
• Molecular Formula: C20H14F9N7O
• Molecular Weight: 539.36 g/mol
• Exact Mass: 539.11
• IUPAC Name: 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
• SMILES: OC1(C(F)(F)F)CCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
• InChI: InChI=1S/C20H14F9N7O/c21-18(22,23)12-3-1-2-11(32-12)14-33-15(31-10-4-6-30-13(8-10)19(24,25)26)35-16(34-14)36-7-5-17(37,9-36)20(27,28)29/h1-4,6,8,37H,5,7,9H2,(H,30,31,33,34,35)
• InChIKey: JYMLITLYJAHKBS-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 99.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.36
LogP ≤ 5	4.61
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]pyrrolidin-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]pyrrolidin-3-ol (CID 134197889) is 3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-3-ol is OC1(C(F)(F)F)CCN(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]pyrrolidin-3-ol?

The InChIKey is JYMLITLYJAHKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F9N7O/c21-18(22,23)12-3-1-2-11(32-12)14-33-15(31-10-4-6-30-13(8-10)19(24,25)26)35-16(34-14)36-7-5-17(37,9-36)20(27,28)29/h1-4,6,8,37H,5,7,9H2,(H,30,31,33,34,35).

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]pyrrolidin-3-ol?

3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol has a molecular weight of 539.36 g/mol, XLogP of 4.61, 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]pyrrolidin-3-ol is sourced from PubChem (CID 134197889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).