2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C23H21F3N4O4 — CID 118307543

IUPAC2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCC(=O)NCCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C23H21F3N4O4/c1-13-9-16(11-17(10-13)29-22-28-6-5-20(30-22)23(24,25)26)15-3-4-19(18(12-15)21(32)33)34-8-7-27-14(2)31/h3-6,9-12H,7-8H2,1-2H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyJLJGYMSQRBZUAH-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.43
Rot. Bonds8

About 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307543) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307543
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Name2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCC(=O)NCCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C23H21F3N4O4/c1-13-9-16(11-17(10-13)29-22-28-6-5-20(30-22)23(24,25)26)15-3-4-19(18(12-15)21(32)33)34-8-7-27-14(2)31/h3-6,9-12H,7-8H2,1-2H3,(H,27,31)(H,32,33)(H,28,29,30)
InChIKeyJLJGYMSQRBZUAH-UHFFFAOYSA-N
XLogP4.43
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307543) is 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is CC(=O)NCCOc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1C(=O)O.
What is the InChIKey of 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is JLJGYMSQRBZUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-13-9-16(11-17(10-13)29-22-28-6-5-20(30-22)23(24,25)26)15-3-4-19(18(12-15)21(32)33)34-8-7-27-14(2)31/h3-6,9-12H,7-8H2,1-2H3,(H,27,31)(H,32,33)(H,28,29,30).
What are the key properties of 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 474.44 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidoethoxy)-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).