1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol

C22H20F6N6O — CID 160975266

About 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol

1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol (PubChem CID 160975266) has the molecular formula C22H20F6N6O and a molecular weight of 498.43 g/mol. Its IUPAC name is 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol
• PubChem CID: 160975266
• Molecular Formula: C22H20F6N6O
• Molecular Weight: 498.43 g/mol
• Exact Mass: 498.16
• IUPAC Name: 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol
• SMILES: CC1(O)CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
• InChI: InChI=1S/C22H20F6N6O/c1-20(35)8-9-34(12-20)19-32-17(29-15-6-2-4-13(10-15)21(23,24)25)31-18(33-19)30-16-7-3-5-14(11-16)22(26,27)28/h2-7,10-11,35H,8-9,12H2,1H3,(H2,29,30,31,32,33)
• InChIKey: SYTYHFFWUDKDEE-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 86.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol?

The IUPAC name of 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol (CID 160975266) is 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol.

What is the SMILES notation for 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol?

The canonical SMILES for 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1.

What is the InChIKey of 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol?

The InChIKey is SYTYHFFWUDKDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N6O/c1-20(35)8-9-34(12-20)19-32-17(29-15-6-2-4-13(10-15)21(23,24)25)31-18(33-19)30-16-7-3-5-14(11-16)22(26,27)28/h2-7,10-11,35H,8-9,12H2,1H3,(H2,29,30,31,32,33).

What are the key properties of 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol?

1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 498.43 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 160975266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).