(2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol

C18H16F6N8O2 — CID 159087837

About (2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol

(2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol (PubChem CID 159087837) has the molecular formula C18H16F6N8O2 and a molecular weight of 490.37 g/mol. Its IUPAC name is (2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol.

Molecular Properties

• Compound Name: (2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
• PubChem CID: 159087837
• Molecular Formula: C18H16F6N8O2
• Molecular Weight: 490.37 g/mol
• Exact Mass: 490.13
• IUPAC Name: (2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
• SMILES: OC[C@@H](O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1
• InChI: InChI=1S/C18H16F6N8O2/c19-17(20,21)11-2-1-3-13(28-11)29-16-31-14(26-7-10(34)8-33)30-15(32-16)27-9-4-5-25-12(6-9)18(22,23)24/h1-6,10,33-34H,7-8H2,(H3,25,26,27,28,29,30,31,32)/t10-/m0/s1
• InChIKey: KBRBFNGGWOSDKI-JTQLQIEISA-N
• XLogP: 2.95
• TPSA: 141.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.37
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol (CID 159087837) is (2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol.

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

The canonical SMILES for (2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol is OC[C@@H](O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)n2)n1.

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

The InChIKey is KBRBFNGGWOSDKI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16F6N8O2/c19-17(20,21)11-2-1-3-13(28-11)29-16-31-14(26-7-10(34)8-33)30-15(32-16)27-9-4-5-25-12(6-9)18(22,23)24/h1-6,10,33-34H,7-8H2,(H3,25,26,27,28,29,30,31,32)/t10-/m0/s1.

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

(2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol has a molecular weight of 490.37 g/mol, XLogP of 2.95, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 159087837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).