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

C20H18F6N8O — CID 160875902

IUPAC1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol
SMILESOC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C20H18F6N8O/c21-19(22,23)13-4-1-5-15(29-13)30-17-31-16(28-11-6-7-27-14(9-11)20(24,25)26)32-18(33-17)34-8-2-3-12(35)10-34/h1,4-7,9,12,35H,2-3,8,10H2,(H2,27,28,29,30,31,32,33)
InChIKeySMJRHJUXBDDDNK-UHFFFAOYSA-N
MW500.41 g/mol
LogP4.15
Rot. Bonds5

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

1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol (PubChem CID 160875902) has the molecular formula C20H18F6N8O and a molecular weight of 500.41 g/mol. Its IUPAC name is 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol
PubChem CID160875902
Molecular FormulaC20H18F6N8O
Molecular Weight500.41 g/mol
Exact Mass500.15
IUPAC Name1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol
SMILESOC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIInChI=1S/C20H18F6N8O/c21-19(22,23)13-4-1-5-15(29-13)30-17-31-16(28-11-6-7-27-14(9-11)20(24,25)26)32-18(33-17)34-8-2-3-12(35)10-34/h1,4-7,9,12,35H,2-3,8,10H2,(H2,27,28,29,30,31,32,33)
InChIKeySMJRHJUXBDDDNK-UHFFFAOYSA-N
XLogP4.15
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.41
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol?
The IUPAC name of 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol (CID 160875902) is 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol.
What is the SMILES notation for 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol?
The canonical SMILES for 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol is OC1CCCN(c2nc(Nc3ccnc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1.
What is the InChIKey of 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol?
The InChIKey is SMJRHJUXBDDDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N8O/c21-19(22,23)13-4-1-5-15(29-13)30-17-31-16(28-11-6-7-27-14(9-11)20(24,25)26)32-18(33-17)34-8-2-3-12(35)10-34/h1,4-7,9,12,35H,2-3,8,10H2,(H2,27,28,29,30,31,32,33).
What are the key properties of 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol?
1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol has a molecular weight of 500.41 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperidin-3-ol is sourced from PubChem (CID 160875902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).