[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

C18H16ClF3N2O4 — CID 16524369

IUPAC[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O4/c1-3-27-16-12(5-4-8-23-16)17(26)28-10(2)15(25)24-11-6-7-14(19)13(9-11)18(20,21)22/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyJHIWEYINMIQNKD-UHFFFAOYSA-N
MW416.78 g/mol
LogP4.34
Rot. Bonds6

About [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate

[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (PubChem CID 16524369) has the molecular formula C18H16ClF3N2O4 and a molecular weight of 416.78 g/mol. Its IUPAC name is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
PubChem CID16524369
Molecular FormulaC18H16ClF3N2O4
Molecular Weight416.78 g/mol
Exact Mass416.08
IUPAC Name[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16ClF3N2O4/c1-3-27-16-12(5-4-8-23-16)17(26)28-10(2)15(25)24-11-6-7-14(19)13(9-11)18(20,21)22/h4-10H,3H2,1-2H3,(H,24,25)
InChIKeyJHIWEYINMIQNKD-UHFFFAOYSA-N
XLogP4.34
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497861
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497669
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2495102
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497854
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
CID 18270404
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 42893106
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 47003953
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 41013621
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 2396231
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 55315049
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2358707

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate (CID 16524369) is [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OC(C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is JHIWEYINMIQNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O4/c1-3-27-16-12(5-4-8-23-16)17(26)28-10(2)15(25)24-11-6-7-14(19)13(9-11)18(20,21)22/h4-10H,3H2,1-2H3,(H,24,25).
What are the key properties of [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate?
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 416.78 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 16524369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).