[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate

C19H15F3N2O4 — CID 9318424

IUPAC[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O4/c1-12(18(26)24-15-7-4-6-14(9-15)19(20,21)22)28-17(25)11-27-16-8-3-2-5-13(16)10-23/h2-9,12H,11H2,1H3,(H,24,26)/t12-/m0/s1
InChIKeyVNAJQBCIMFTYIA-LBPRGKRZSA-N
MW392.33 g/mol
LogP3.53
Rot. Bonds6

About [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate (PubChem CID 9318424) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate
PubChem CID9318424
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3N2O4/c1-12(18(26)24-15-7-4-6-14(9-15)19(20,21)22)28-17(25)11-27-16-8-3-2-5-13(16)10-23/h2-9,12H,11H2,1H3,(H,24,26)/t12-/m0/s1
InChIKeyVNAJQBCIMFTYIA-LBPRGKRZSA-N
XLogP3.53
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275716
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274527
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770715
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275899
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275422
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4842408
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 8909261
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 46617467
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9275885
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274542
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613311
(2R)-2-(2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1254376

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate (CID 9318424) is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate is C[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate?
The InChIKey is VNAJQBCIMFTYIA-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-12(18(26)24-15-7-4-6-14(9-15)19(20,21)22)28-17(25)11-27-16-8-3-2-5-13(16)10-23/h2-9,12H,11H2,1H3,(H,24,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate?
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate has a molecular weight of 392.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate is sourced from PubChem (CID 9318424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).