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

C18H19F6N5O3 — CID 58040350

IUPACpropyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCCCOC(=O)CCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C18H19F6N5O3/c1-2-8-31-13(30)6-7-25-14-27-15(29-16(28-14)32-10-17(19,20)21)26-12-5-3-4-11(9-12)18(22,23)24/h3-5,9H,2,6-8,10H2,1H3,(H2,25,26,27,28,29)
InChIKeyVGIZNQBMDCBITI-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.33
Rot. Bonds10

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

propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate (PubChem CID 58040350) has the molecular formula C18H19F6N5O3 and a molecular weight of 467.37 g/mol. Its IUPAC name is propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate.

Molecular Properties

Compound Namepropyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate
PubChem CID58040350
Molecular FormulaC18H19F6N5O3
Molecular Weight467.37 g/mol
Exact Mass467.14
IUPAC Namepropyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate
SMILESCCCOC(=O)CCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C18H19F6N5O3/c1-2-8-31-13(30)6-7-25-14-27-15(29-16(28-14)32-10-17(19,20)21)26-12-5-3-4-11(9-12)18(22,23)24/h3-5,9H,2,6-8,10H2,1H3,(H2,25,26,27,28,29)
InChIKeyVGIZNQBMDCBITI-UHFFFAOYSA-N
XLogP4.33
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The IUPAC name of propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate (CID 58040350) is propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate.
What is the SMILES notation for propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The canonical SMILES for propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate is CCCOC(=O)CCNc1nc(Nc2cccc(C(F)(F)F)c2)nc(OCC(F)(F)F)n1.
What is the InChIKey of propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate?
The InChIKey is VGIZNQBMDCBITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N5O3/c1-2-8-31-13(30)6-7-25-14-27-15(29-16(28-14)32-10-17(19,20)21)26-12-5-3-4-11(9-12)18(22,23)24/h3-5,9H,2,6-8,10H2,1H3,(H2,25,26,27,28,29).
What are the key properties of propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate?
propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate has a molecular weight of 467.37 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propanoate is sourced from PubChem (CID 58040350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).