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

C22H18F3N3O3 — CID 45140797

IUPAC(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate
SMILESCC(=O)Nc1ccc(OC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C22H18F3N3O3/c1-14(29)27-16-6-8-19(9-7-16)31-21(30)12-15-2-4-17(5-3-15)28-18-10-11-26-20(13-18)22(23,24)25/h2-11,13H,12H2,1H3,(H,26,28)(H,27,29)
InChIKeyYEDRBFDVJFLNJB-UHFFFAOYSA-N
MW429.40 g/mol
LogP4.95
Rot. Bonds6

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

(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate (PubChem CID 45140797) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate
PubChem CID45140797
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate
SMILESCC(=O)Nc1ccc(OC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C22H18F3N3O3/c1-14(29)27-16-6-8-19(9-7-16)31-21(30)12-15-2-4-17(5-3-15)28-18-10-11-26-20(13-18)22(23,24)25/h2-11,13H,12H2,1H3,(H,26,28)(H,27,29)
InChIKeyYEDRBFDVJFLNJB-UHFFFAOYSA-N
XLogP4.95
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.95
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) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate?
The IUPAC name of (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate (CID 45140797) is (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate.
What is the SMILES notation for (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate?
The canonical SMILES for (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate is CC(=O)Nc1ccc(OC(=O)Cc2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate?
The InChIKey is YEDRBFDVJFLNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-14(29)27-16-6-8-19(9-7-16)31-21(30)12-15-2-4-17(5-3-15)28-18-10-11-26-20(13-18)22(23,24)25/h2-11,13H,12H2,1H3,(H,26,28)(H,27,29).
What are the key properties of (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate?
(4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate has a molecular weight of 429.40 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetate is sourced from PubChem (CID 45140797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).