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

C24H26F3N7O2 — CID 58039339

IUPAC2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)CNc3ccccc3)CC2)n1
InChIInChI=1S/C24H26F3N7O2/c1-2-36-23-31-21(29-19-10-6-7-17(15-19)24(25,26)27)30-22(32-23)34-13-11-33(12-14-34)20(35)16-28-18-8-4-3-5-9-18/h3-10,15,28H,2,11-14,16H2,1H3,(H,29,30,31,32)
InChIKeyXEMCFBLEOAMMII-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.79
Rot. Bonds8

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

2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 58039339) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
PubChem CID58039339
Molecular FormulaC24H26F3N7O2
Molecular Weight501.51 g/mol
Exact Mass501.21
IUPAC Name2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)CNc3ccccc3)CC2)n1
InChIInChI=1S/C24H26F3N7O2/c1-2-36-23-31-21(29-19-10-6-7-17(15-19)24(25,26)27)30-22(32-23)34-13-11-33(12-14-34)20(35)16-28-18-8-4-3-5-9-18/h3-10,15,28H,2,11-14,16H2,1H3,(H,29,30,31,32)
InChIKeyXEMCFBLEOAMMII-UHFFFAOYSA-N
XLogP3.79
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

4-ethoxy-6-[4-(4-methylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039444
cyclopropyl-[4-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
CID 58040390
ethyl 2-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
CID 5244583
6-ethoxy-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80737984
6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040339
1-[4-(2-ethoxyphenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552560
4-[4-[(3-phenylmethoxyphenyl)methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039731
methyl 4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]benzoate
CID 58040354
4-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58040193
4-cyclodecyl-6-ethoxy-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 143835295
4-methyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]pentan-1-one
CID 56552591

Frequently Asked Questions

What is the IUPAC name of 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone (CID 58039339) is 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCN(C(=O)CNc3ccccc3)CC2)n1.
What is the InChIKey of 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is XEMCFBLEOAMMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-2-36-23-31-21(29-19-10-6-7-17(15-19)24(25,26)27)30-22(32-23)34-13-11-33(12-14-34)20(35)16-28-18-8-4-3-5-9-18/h3-10,15,28H,2,11-14,16H2,1H3,(H,29,30,31,32).
What are the key properties of 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?
2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 501.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-1-[4-[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58039339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).