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

C22H17F3N2O3 — CID 46233556

IUPAC(4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(Cc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C22H17F3N2O3/c1-14(28)27-18-6-8-19(9-7-18)30-21(29)17-4-2-15(3-5-17)12-16-10-11-26-20(13-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,27,28)
InChIKeyNQDANYJQIKAVSP-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.87
Rot. Bonds5

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

(4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate (PubChem CID 46233556) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate
PubChem CID46233556
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name(4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc(Cc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C22H17F3N2O3/c1-14(28)27-18-6-8-19(9-7-18)30-21(29)17-4-2-15(3-5-17)12-16-10-11-26-20(13-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,27,28)
InChIKeyNQDANYJQIKAVSP-UHFFFAOYSA-N
XLogP4.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate?
The IUPAC name of (4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate (CID 46233556) is (4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate.
What is the SMILES notation for (4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate?
The canonical SMILES for (4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate is CC(=O)Nc1ccc(OC(=O)c2ccc(Cc3ccnc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate?
The InChIKey is NQDANYJQIKAVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-14(28)27-18-6-8-19(9-7-18)30-21(29)17-4-2-15(3-5-17)12-16-10-11-26-20(13-16)22(23,24)25/h2-11,13H,12H2,1H3,(H,27,28).
What are the key properties of (4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate?
(4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate has a molecular weight of 414.38 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-[[2-(trifluoromethyl)-4-pyridinyl]methyl]benzoate is sourced from PubChem (CID 46233556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).