3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol

C21H20F6N6O2 — CID 159928427

IUPAC3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol
SMILESCN(CC(O)CO)c1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F6N6O2/c1-33(10-16(35)11-34)19-31-17(28-14-6-2-4-12(8-14)20(22,23)24)30-18(32-19)29-15-7-3-5-13(9-15)21(25,26)27/h2-9,16,34-35H,10-11H2,1H3,(H2,28,29,30,31,32)
InChIKeyNZICWPCFPMFBDR-UHFFFAOYSA-N
MW502.42 g/mol
LogP4.19
Rot. Bonds8

About 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol

3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol (PubChem CID 159928427) has the molecular formula C21H20F6N6O2 and a molecular weight of 502.42 g/mol. Its IUPAC name is 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol
PubChem CID159928427
Molecular FormulaC21H20F6N6O2
Molecular Weight502.42 g/mol
Exact Mass502.16
IUPAC Name3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol
SMILESCN(CC(O)CO)c1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F6N6O2/c1-33(10-16(35)11-34)19-31-17(28-14-6-2-4-12(8-14)20(22,23)24)30-18(32-19)29-15-7-3-5-13(9-15)21(25,26)27/h2-9,16,34-35H,10-11H2,1H3,(H2,28,29,30,31,32)
InChIKeyNZICWPCFPMFBDR-UHFFFAOYSA-N
XLogP4.19
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol with MolForge

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Related Compounds

3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 155667025
(2S)-6-[[4,6-bis(3-aminoanilino)-1,3,5-triazin-2-yl]-methylamino]hexane-1,2-diol
CID 143193128
6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 58040283
4-N-[2-(dimethylamino)ethyl]-6-methyl-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112912886
6-N-[2-[4-[4-(dimethylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethyl]-2-N,2-N-dimethyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 171981470
N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
2-N-[4-(dimethylamino)phenyl]-6-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112931305
6-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 58040119
6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide
CID 107546239
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
1-[4-[3-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 155667013
2-[[2-[3-(trifluoromethyl)anilino]quinazolin-4-yl]amino]ethanol
CID 50944549

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol?
The IUPAC name of 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol (CID 159928427) is 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol?
The canonical SMILES for 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol is CN(CC(O)CO)c1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol?
The InChIKey is NZICWPCFPMFBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N6O2/c1-33(10-16(35)11-34)19-31-17(28-14-6-2-4-12(8-14)20(22,23)24)30-18(32-19)29-15-7-3-5-13(9-15)21(25,26)27/h2-9,16,34-35H,10-11H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol?
3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol has a molecular weight of 502.42 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol is sourced from PubChem (CID 159928427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).