[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C22H20F3NO4 — CID 8984198

IUPAC[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)coc2c1C
InChIInChI=1S/C22H20F3NO4/c1-12-8-9-16-15(11-29-20(16)13(12)2)10-19(27)30-14(3)21(28)26-18-7-5-4-6-17(18)22(23,24)25/h4-9,11,14H,10H2,1-3H3,(H,26,28)/t14-/m0/s1
InChIKeyAWCNNIUASZKLFQ-AWEZNQCLSA-N
MW419.40 g/mol
LogP5.18
Rot. Bonds5

About [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 8984198) has the molecular formula C22H20F3NO4 and a molecular weight of 419.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID8984198
Molecular FormulaC22H20F3NO4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1ccc2c(CC(=O)O[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)coc2c1C
InChIInChI=1S/C22H20F3NO4/c1-12-8-9-16-15(11-29-20(16)13(12)2)10-19(27)30-14(3)21(28)26-18-7-5-4-6-17(18)22(23,24)25/h4-9,11,14H,10H2,1-3H3,(H,26,28)/t14-/m0/s1
InChIKeyAWCNNIUASZKLFQ-AWEZNQCLSA-N
XLogP5.18
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617686
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617827
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-thiophen-2-ylacetate
CID 55418017
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617852
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617933
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 46426387
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617953
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
(2-methoxyphenyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8778381
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525198
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666693

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 8984198) is [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is Cc1ccc2c(CC(=O)O[C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)coc2c1C.
What is the InChIKey of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is AWCNNIUASZKLFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F3NO4/c1-12-8-9-16-15(11-29-20(16)13(12)2)10-19(27)30-14(3)21(28)26-18-7-5-4-6-17(18)22(23,24)25/h4-9,11,14H,10H2,1-3H3,(H,26,28)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 419.40 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8984198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).