3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide

C20H18F3N5O2 — CID 91245049

IUPAC3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide
SMILESCCOc1nc(Cc2cccc(C(N)=O)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H18F3N5O2/c1-2-30-19-27-16(10-12-5-3-6-13(9-12)17(24)29)26-18(28-19)25-15-8-4-7-14(11-15)20(21,22)23/h3-9,11H,2,10H2,1H3,(H2,24,29)(H,25,26,27,28)
InChIKeyYIYVHVMCEPSVBJ-UHFFFAOYSA-N
MW417.39 g/mol
LogP3.72
Rot. Bonds7

About 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide

3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide (PubChem CID 91245049) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide
PubChem CID91245049
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide
SMILESCCOc1nc(Cc2cccc(C(N)=O)c2)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C20H18F3N5O2/c1-2-30-19-27-16(10-12-5-3-6-13(9-12)17(24)29)26-18(28-19)25-15-8-4-7-14(11-15)20(21,22)23/h3-9,11H,2,10H2,1H3,(H2,24,29)(H,25,26,27,28)
InChIKeyYIYVHVMCEPSVBJ-UHFFFAOYSA-N
XLogP3.72
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethoxy-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80737984
methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate
CID 58040354
2-chloro-4-ethoxy-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58039427
4-cyclodecyl-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 143835295
3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
ethyl 4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]butanoate
CID 58039597
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
CID 58039339
6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039876
7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one
CID 87237283

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide?
The IUPAC name of 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide (CID 91245049) is 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide is CCOc1nc(Cc2cccc(C(N)=O)c2)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide?
The InChIKey is YIYVHVMCEPSVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-2-30-19-27-16(10-12-5-3-6-13(9-12)17(24)29)26-18(28-19)25-15-8-4-7-14(11-15)20(21,22)23/h3-9,11H,2,10H2,1H3,(H2,24,29)(H,25,26,27,28).
What are the key properties of 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide?
3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide has a molecular weight of 417.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]methyl]benzamide is sourced from PubChem (CID 91245049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).