(4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate

C23H19F3N4O4 — CID 45140799

IUPAC(4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate
SMILESCC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C23H19F3N4O4/c1-14(31)29-16-6-8-19(9-7-16)34-21(32)13-28-22(33)15-2-4-17(5-3-15)30-18-10-11-27-20(12-18)23(24,25)26/h2-12H,13H2,1H3,(H,27,30)(H,28,33)(H,29,31)
InChIKeyDPBBAMULBBJNIT-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.14
Rot. Bonds7

About (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate

(4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate (PubChem CID 45140799) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate
PubChem CID45140799
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Name(4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate
SMILESCC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C23H19F3N4O4/c1-14(31)29-16-6-8-19(9-7-16)34-21(32)13-28-22(33)15-2-4-17(5-3-15)30-18-10-11-27-20(12-18)23(24,25)26/h2-12H,13H2,1H3,(H,27,30)(H,28,33)(H,29,31)
InChIKeyDPBBAMULBBJNIT-UHFFFAOYSA-N
XLogP4.14
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate?
The IUPAC name of (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate (CID 45140799) is (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate?
The canonical SMILES for (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate is CC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate?
The InChIKey is DPBBAMULBBJNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-14(31)29-16-6-8-19(9-7-16)34-21(32)13-28-22(33)15-2-4-17(5-3-15)30-18-10-11-27-20(12-18)23(24,25)26/h2-12H,13H2,1H3,(H,27,30)(H,28,33)(H,29,31).
What are the key properties of (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate?
(4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate has a molecular weight of 472.42 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 45140799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).