[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate

C22H16ClF3N2O3 — CID 55463162

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
SMILESCc1nc(-c2ccccc2)ccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H16ClF3N2O3/c1-13-16(8-10-18(27-13)14-5-3-2-4-6-14)21(30)31-12-20(29)28-19-9-7-15(23)11-17(19)22(24,25)26/h2-11H,12H2,1H3,(H,28,29)
InChIKeyNIYUEJMPXPIGSE-UHFFFAOYSA-N
MW448.83 g/mol
LogP5.52
Rot. Bonds5

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate (PubChem CID 55463162) has the molecular formula C22H16ClF3N2O3 and a molecular weight of 448.83 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
PubChem CID55463162
Molecular FormulaC22H16ClF3N2O3
Molecular Weight448.83 g/mol
Exact Mass448.08
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
SMILESCc1nc(-c2ccccc2)ccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H16ClF3N2O3/c1-13-16(8-10-18(27-13)14-5-3-2-4-6-14)21(30)31-12-20(29)28-19-9-7-15(23)11-17(19)22(24,25)26/h2-11H,12H2,1H3,(H,28,29)
InChIKeyNIYUEJMPXPIGSE-UHFFFAOYSA-N
XLogP5.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.83
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7859795
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38698880
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-(3-ethylanilino)-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 38530845
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2367730
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313714
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-benzamido-2-phenylacetate
CID 55459883
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4854437
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518470
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9114937

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate (CID 55463162) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate is Cc1nc(-c2ccccc2)ccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate?
The InChIKey is NIYUEJMPXPIGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2O3/c1-13-16(8-10-18(27-13)14-5-3-2-4-6-14)21(30)31-12-20(29)28-19-9-7-15(23)11-17(19)22(24,25)26/h2-11H,12H2,1H3,(H,28,29).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate has a molecular weight of 448.83 g/mol, XLogP of 5.52, 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-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate is sourced from PubChem (CID 55463162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).