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

C23H23F3N6O4 — CID 67074699

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

2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetic acid (PubChem CID 67074699) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetic acid
• PubChem CID: 67074699
• Molecular Formula: C23H23F3N6O4
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetic acid
• SMILES: C=CCOc1ccc(CNc2nc(Nc3ccc(NCC(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C23H23F3N6O4/c1-2-11-35-18-9-3-15(4-10-18)12-28-20-30-21(32-22(31-20)36-14-23(24,25)26)29-17-7-5-16(6-8-17)27-13-19(33)34/h2-10,27H,1,11-14H2,(H,33,34)(H2,28,29,30,31,32)
• InChIKey: XTHBYXFJMZVABR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 130.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetic acid (CID 67074699) is 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetic acid.

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

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

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

The InChIKey is XTHBYXFJMZVABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-2-11-35-18-9-3-15(4-10-18)12-28-20-30-21(32-22(31-20)36-14-23(24,25)26)29-17-7-5-16(6-8-17)27-13-19(33)34/h2-10,27H,1,11-14H2,(H,33,34)(H2,28,29,30,31,32).

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

2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetic acid has a molecular weight of 504.47 g/mol, XLogP of 4.23, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(4-prop-2-enoxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]acetic acid is sourced from PubChem (CID 67074699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).