[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate

C16H10F6N2O3 — CID 7889737

IUPAC[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6N2O3/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)24-13(25)8-27-14(26)9-1-3-23-4-2-9/h1-7H,8H2,(H,24,25)
InChIKeyGXIJEURJVVRPTO-UHFFFAOYSA-N
MW392.26 g/mol
LogP3.91
Rot. Bonds4

About [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate

[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 7889737) has the molecular formula C16H10F6N2O3 and a molecular weight of 392.26 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
PubChem CID7889737
Molecular FormulaC16H10F6N2O3
Molecular Weight392.26 g/mol
Exact Mass392.06
IUPAC Name[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F6N2O3/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)24-13(25)8-27-14(26)9-1-3-23-4-2-9/h1-7H,8H2,(H,24,25)
InChIKeyGXIJEURJVVRPTO-UHFFFAOYSA-N
XLogP3.91
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate
CID 2427103
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 29406989
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2337896
4-chloro-3-[[2-(pyridine-4-carbonyloxy)acetyl]amino]benzoic acid
CID 23802638
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-(methoxymethyl)benzoate
CID 7588473
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
CID 19059755
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate (CID 7889737) is [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is GXIJEURJVVRPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O3/c17-15(18,19)10-5-11(16(20,21)22)7-12(6-10)24-13(25)8-27-14(26)9-1-3-23-4-2-9/h1-7H,8H2,(H,24,25).
What are the key properties of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate?
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 392.26 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 7889737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).