4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid

C20H16F3N5O5 — CID 58223008

IUPAC4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H16F3N5O5/c21-20(22,23)10-33-19-27-17(24-9-11-1-3-12(4-2-11)15(29)30)26-18(28-19)25-14-7-5-13(6-8-14)16(31)32/h1-8H,9-10H2,(H,29,30)(H,31,32)(H2,24,25,26,27,28)
InChIKeyXLJLYKIEAANFAW-UHFFFAOYSA-N
MW463.37 g/mol
LogP3.56
Rot. Bonds9

About 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid

4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid (PubChem CID 58223008) has the molecular formula C20H16F3N5O5 and a molecular weight of 463.37 g/mol. Its IUPAC name is 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid
PubChem CID58223008
Molecular FormulaC20H16F3N5O5
Molecular Weight463.37 g/mol
Exact Mass463.11
IUPAC Name4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C20H16F3N5O5/c21-20(22,23)10-33-19-27-17(24-9-11-1-3-12(4-2-11)15(29)30)26-18(28-19)25-14-7-5-13(6-8-14)16(31)32/h1-8H,9-10H2,(H,29,30)(H,31,32)(H2,24,25,26,27,28)
InChIKeyXLJLYKIEAANFAW-UHFFFAOYSA-N
XLogP3.56
TPSA146.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid (CID 58223008) is 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2nc(Nc3ccc(C(=O)O)cc3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid?
The InChIKey is XLJLYKIEAANFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O5/c21-20(22,23)10-33-19-27-17(24-9-11-1-3-12(4-2-11)15(29)30)26-18(28-19)25-14-7-5-13(6-8-14)16(31)32/h1-8H,9-10H2,(H,29,30)(H,31,32)(H2,24,25,26,27,28).
What are the key properties of 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid?
4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid has a molecular weight of 463.37 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-carboxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 58223008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).