[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate

C21H14ClF3N2O3 — CID 5061178

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccncc1
InChIInChI=1S/C21H14ClF3N2O3/c22-15-6-7-17(16(12-15)21(23,24)25)27-19(28)18(13-4-2-1-3-5-13)30-20(29)14-8-10-26-11-9-14/h1-12,18H,(H,27,28)
InChIKeyVBEBAEUVJUOYFM-UHFFFAOYSA-N
MW434.80 g/mol
LogP5.29
Rot. Bonds5

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate (PubChem CID 5061178) has the molecular formula C21H14ClF3N2O3 and a molecular weight of 434.80 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate
PubChem CID5061178
Molecular FormulaC21H14ClF3N2O3
Molecular Weight434.80 g/mol
Exact Mass434.06
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate
SMILESO=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccncc1
InChIInChI=1S/C21H14ClF3N2O3/c22-15-6-7-17(16(12-15)21(23,24)25)27-19(28)18(13-4-2-1-3-5-13)30-20(29)14-8-10-26-11-9-14/h1-12,18H,(H,27,28)
InChIKeyVBEBAEUVJUOYFM-UHFFFAOYSA-N
XLogP5.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate (CID 5061178) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate is O=C(OC(C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccncc1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
The InChIKey is VBEBAEUVJUOYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3/c22-15-6-7-17(16(12-15)21(23,24)25)27-19(28)18(13-4-2-1-3-5-13)30-20(29)14-8-10-26-11-9-14/h1-12,18H,(H,27,28).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate has a molecular weight of 434.80 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-4-carboxylate is sourced from PubChem (CID 5061178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).