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

C21H21F6N7O — CID 134197859

IUPAC1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C21H21F6N7O/c1-4-34(11-19(2,3)35)18-32-16(13-6-5-7-14(30-13)20(22,23)24)31-17(33-18)29-12-8-9-28-15(10-12)21(25,26)27/h5-10,35H,4,11H2,1-3H3,(H,28,29,31,32,33)
InChIKeyIAYHOMAWUCTSCJ-UHFFFAOYSA-N
MW501.44 g/mol
LogP4.71
Rot. Bonds7

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

1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 134197859) has the molecular formula C21H21F6N7O and a molecular weight of 501.44 g/mol. Its IUPAC name is 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol
PubChem CID134197859
Molecular FormulaC21H21F6N7O
Molecular Weight501.44 g/mol
Exact Mass501.17
IUPAC Name1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol
SMILESCCN(CC(C)(C)O)c1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIInChI=1S/C21H21F6N7O/c1-4-34(11-19(2,3)35)18-32-16(13-6-5-7-14(30-13)20(22,23)24)31-17(33-18)29-12-8-9-28-15(10-12)21(25,26)27/h5-10,35H,4,11H2,1-3H3,(H,28,29,31,32,33)
InChIKeyIAYHOMAWUCTSCJ-UHFFFAOYSA-N
XLogP4.71
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol (CID 134197859) is 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol is CCN(CC(C)(C)O)c1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.
What is the InChIKey of 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is IAYHOMAWUCTSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N7O/c1-4-34(11-19(2,3)35)18-32-16(13-6-5-7-14(30-13)20(22,23)24)31-17(33-18)29-12-8-9-28-15(10-12)21(25,26)27/h5-10,35H,4,11H2,1-3H3,(H,28,29,31,32,33).
What are the key properties of 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol?
1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 501.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethyl-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 134197859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).