ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate

C25H27F3N6O4 — CID 67074334

About ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate

ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate (PubChem CID 67074334) has the molecular formula C25H27F3N6O4 and a molecular weight of 532.52 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate
• PubChem CID: 67074334
• Molecular Formula: C25H27F3N6O4
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.20
• IUPAC Name: ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate
• SMILES: C=CCOc1ccc(CNc2nc(Nc3ccc(NCC(=O)OCC)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H27F3N6O4/c1-3-13-37-20-11-5-17(6-12-20)14-30-22-32-23(34-24(33-22)38-16-25(26,27)28)31-19-9-7-18(8-10-19)29-15-21(35)36-4-2/h3,5-12,29H,1,4,13-16H2,2H3,(H2,30,31,32,33,34)
• InChIKey: QANKUSWQHWDORJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 119.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate?

The IUPAC name of ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate (CID 67074334) is ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate.

What is the SMILES notation for ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate?

The canonical SMILES for ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate is C=CCOc1ccc(CNc2nc(Nc3ccc(NCC(=O)OCC)cc3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate?

The InChIKey is QANKUSWQHWDORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O4/c1-3-13-37-20-11-5-17(6-12-20)14-30-22-32-23(34-24(33-22)38-16-25(26,27)28)31-19-9-7-18(8-10-19)29-15-21(35)36-4-2/h3,5-12,29H,1,4,13-16H2,2H3,(H2,30,31,32,33,34).

What are the key properties of ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate?

ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate has a molecular weight of 532.52 g/mol, XLogP of 4.71, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetate is sourced from PubChem (CID 67074334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).