[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C17H11ClF6N2O4 — CID 46519896

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(OCC(F)(F)F)nc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H11ClF6N2O4/c18-10-2-3-12(11(5-10)17(22,23)24)26-13(27)7-29-15(28)9-1-4-14(25-6-9)30-8-16(19,20)21/h1-6H,7-8H2,(H,26,27)
InChIKeyQTTJIRJYJLUJBL-UHFFFAOYSA-N
MW456.73 g/mol
LogP4.49
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 46519896) has the molecular formula C17H11ClF6N2O4 and a molecular weight of 456.73 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID46519896
Molecular FormulaC17H11ClF6N2O4
Molecular Weight456.73 g/mol
Exact Mass456.03
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(OCC(F)(F)F)nc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H11ClF6N2O4/c18-10-2-3-12(11(5-10)17(22,23)24)26-13(27)7-29-15(28)9-1-4-14(25-6-9)30-8-16(19,20)21/h1-6H,7-8H2,(H,26,27)
InChIKeyQTTJIRJYJLUJBL-UHFFFAOYSA-N
XLogP4.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.73
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate with MolForge

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Related Compounds

4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(diethylamino)benzoate
CID 55314076
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9114937
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988220
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238795
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8850644
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2592185
(2-amino-2-oxoethyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696653
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2397372
2-(4-chlorophenoxy)-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 1352117
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 38698880
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2119042

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 46519896) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is O=C(COC(=O)c1ccc(OCC(F)(F)F)nc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is QTTJIRJYJLUJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF6N2O4/c18-10-2-3-12(11(5-10)17(22,23)24)26-13(27)7-29-15(28)9-1-4-14(25-6-9)30-8-16(19,20)21/h1-6H,7-8H2,(H,26,27).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 456.73 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 46519896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).