[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate

C18H15F4NO4 — CID 9386793

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C18H15F4NO4/c1-10-3-4-12(9-15(10)19)17(25)26-11(2)16(24)23-13-5-7-14(8-6-13)27-18(20,21)22/h3-9,11H,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyGORDKVQRZZSSFX-NSHDSACASA-N
MW385.31 g/mol
LogP4.22
Rot. Bonds5

About [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate

[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate (PubChem CID 9386793) has the molecular formula C18H15F4NO4 and a molecular weight of 385.31 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
PubChem CID9386793
Molecular FormulaC18H15F4NO4
Molecular Weight385.31 g/mol
Exact Mass385.09
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1F
InChIInChI=1S/C18H15F4NO4/c1-10-3-4-12(9-15(10)19)17(25)26-11(2)16(24)23-13-5-7-14(8-6-13)27-18(20,21)22/h3-9,11H,1-2H3,(H,23,24)/t11-/m0/s1
InChIKeyGORDKVQRZZSSFX-NSHDSACASA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
2-(3,4-dimethylphenoxy)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133166592
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 55365077
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 27981740
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7796422
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661639
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991598
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-oxo-4H-1,4-benzoxazine-7-carboxylate
CID 55374829
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382801
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976099

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate (CID 9386793) is [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1F.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate?
The InChIKey is GORDKVQRZZSSFX-NSHDSACASA-N. The full InChI is InChI=1S/C18H15F4NO4/c1-10-3-4-12(9-15(10)19)17(25)26-11(2)16(24)23-13-5-7-14(8-6-13)27-18(20,21)22/h3-9,11H,1-2H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate?
[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate has a molecular weight of 385.31 g/mol, XLogP of 4.22, 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-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).