propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate

C17H17F6N5O3 — CID 58040060

IUPACpropyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCCOC(=O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H17F6N5O3/c1-2-6-30-12(29)8-24-13-26-14(28-15(27-13)31-9-16(18,19)20)25-11-5-3-4-10(7-11)17(21,22)23/h3-5,7H,2,6,8-9H2,1H3,(H2,24,25,26,27,28)
InChIKeyZXAQAIIPWONWNI-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.94
Rot. Bonds9

About propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate

propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 58040060) has the molecular formula C17H17F6N5O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namepropyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID58040060
Molecular FormulaC17H17F6N5O3
Molecular Weight453.34 g/mol
Exact Mass453.12
IUPAC Namepropyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCCOC(=O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H17F6N5O3/c1-2-6-30-12(29)8-24-13-26-14(28-15(27-13)31-9-16(18,19)20)25-11-5-3-4-10(7-11)17(21,22)23/h3-5,7H,2,6,8-9H2,1H3,(H2,24,25,26,27,28)
InChIKeyZXAQAIIPWONWNI-UHFFFAOYSA-N
XLogP3.94
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-m-tolyl-amine
CID 1117926
Ethyl 2-{[4-chloro-6-(4-toluidino)-1,3,5-triazin-2-yl]amino}acetate
CID 4237348
4-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]-N-(4-methylphenyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
CID 1068748
(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-(3-trifluoromethyl-phenyl)-amine
CID 1089222
Ethyl [(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]acetate
CID 790418
4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 3236802
2-({4-[(3-Methylphenyl)amino]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}amino)ethan-1-ol
CID 3141863
Methyl {[4-chloro-6-(4-toluidino)-1,3,5-triazin-2-yl]amino}acetate
CID 790428
N-methyl-N'-[2-(trifluoromethyl)phenyl]-6-[2,2,2-trifluoro-1-(trifluoromethyl)ethoxy]-1,3,5-triazine-2,4-diamine
CID 3666489
N-Pentyl-6-(2,2,2-trifluoroethoxy)-N'-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58039693
2-[[4,6-Bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,3-diol
CID 159945032
1-[[4,6-Bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-methylpropan-2-ol
CID 160472957

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate (CID 58040060) is propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate is CCCOC(=O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is ZXAQAIIPWONWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N5O3/c1-2-6-30-12(29)8-24-13-26-14(28-15(27-13)31-9-16(18,19)20)25-11-5-3-4-10(7-11)17(21,22)23/h3-5,7H,2,6,8-9H2,1H3,(H2,24,25,26,27,28).
What are the key properties of propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate?
propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 453.34 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 58040060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).