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

C19H23F3N6O2 — CID 3988094

IUPACethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCCCC2)n1
InChIInChI=1S/C19H23F3N6O2/c1-2-30-15(29)12-23-16-25-17(27-18(26-16)28-9-4-3-5-10-28)24-14-8-6-7-13(11-14)19(20,21)22/h6-8,11H,2-5,9-10,12H2,1H3,(H2,23,24,25,26,27)
InChIKeyDABOUVPEDZETLK-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.60
Rot. Bonds7

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

ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 3988094) has the molecular formula C19H23F3N6O2 and a molecular weight of 424.43 g/mol. Its IUPAC name is ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
PubChem CID3988094
Molecular FormulaC19H23F3N6O2
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Nameethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate
SMILESCCOC(=O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCCCC2)n1
InChIInChI=1S/C19H23F3N6O2/c1-2-30-15(29)12-23-16-25-17(27-18(26-16)28-9-4-3-5-10-28)24-14-8-6-7-13(11-14)19(20,21)22/h6-8,11H,2-5,9-10,12H2,1H3,(H2,23,24,25,26,27)
InChIKeyDABOUVPEDZETLK-UHFFFAOYSA-N
XLogP3.60
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate (CID 3988094) is ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate is CCOC(=O)CNc1nc(Nc2cccc(C(F)(F)F)c2)nc(N2CCCCC2)n1.
What is the InChIKey of ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is DABOUVPEDZETLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2/c1-2-30-15(29)12-23-16-25-17(27-18(26-16)28-9-4-3-5-10-28)24-14-8-6-7-13(11-14)19(20,21)22/h6-8,11H,2-5,9-10,12H2,1H3,(H2,23,24,25,26,27).
What are the key properties of ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate?
ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 424.43 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-piperidin-1-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 3988094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).