[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate

C18H15F4NO4 — CID 8975917

IUPAC[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)c(F)c1
InChIInChI=1S/C18H15F4NO4/c1-10(27-17(25)12-8-7-11(26-2)9-14(12)19)16(24)23-15-6-4-3-5-13(15)18(20,21)22/h3-10H,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyOHLOSDPVAIYPOT-JTQLQIEISA-N
MW385.31 g/mol
LogP4.04
Rot. Bonds5

About [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate

[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate (PubChem CID 8975917) has the molecular formula C18H15F4NO4 and a molecular weight of 385.31 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate
PubChem CID8975917
Molecular FormulaC18H15F4NO4
Molecular Weight385.31 g/mol
Exact Mass385.09
IUPAC Name[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)c(F)c1
InChIInChI=1S/C18H15F4NO4/c1-10(27-17(25)12-8-7-11(26-2)9-14(12)19)16(24)23-15-6-4-3-5-13(15)18(20,21)22/h3-10H,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyOHLOSDPVAIYPOT-JTQLQIEISA-N
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976234
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887840
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975987
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-methylbenzoate
CID 4108022
[(2R)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975876
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975813
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2629772
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976099
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate (CID 8975917) is [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)c(F)c1.
What is the InChIKey of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate?
The InChIKey is OHLOSDPVAIYPOT-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15F4NO4/c1-10(27-17(25)12-8-7-11(26-2)9-14(12)19)16(24)23-15-6-4-3-5-13(15)18(20,21)22/h3-10H,1-2H3,(H,23,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate?
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate has a molecular weight of 385.31 g/mol, XLogP of 4.04, 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-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8975917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).