(4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

C22H18F3N3O3 — CID 45140412

IUPAC(4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2cc(C)ccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3N3O3/c1-13-3-8-19(28-16-9-10-26-20(12-16)22(23,24)25)18(11-13)21(30)31-17-6-4-15(5-7-17)27-14(2)29/h3-12H,1-2H3,(H,26,28)(H,27,29)
InChIKeyDETOZEPLBMGISC-UHFFFAOYSA-N
MW429.40 g/mol
LogP5.33
Rot. Bonds5

About (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate

(4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (PubChem CID 45140412) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
PubChem CID45140412
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name(4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2cc(C)ccc2Nc2ccnc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18F3N3O3/c1-13-3-8-19(28-16-9-10-26-20(12-16)22(23,24)25)18(11-13)21(30)31-17-6-4-15(5-7-17)27-14(2)29/h3-12H,1-2H3,(H,26,28)(H,27,29)
InChIKeyDETOZEPLBMGISC-UHFFFAOYSA-N
XLogP5.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate (CID 45140412) is (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is CC(=O)Nc1ccc(OC(=O)c2cc(C)ccc2Nc2ccnc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
The InChIKey is DETOZEPLBMGISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-13-3-8-19(28-16-9-10-26-20(12-16)22(23,24)25)18(11-13)21(30)31-17-6-4-15(5-7-17)27-14(2)29/h3-12H,1-2H3,(H,26,28)(H,27,29).
What are the key properties of (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate?
(4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate has a molecular weight of 429.40 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 5-methyl-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 45140412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).