[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate

C19H18F3NO4 — CID 8912460

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO4/c1-12-6-8-15(9-7-12)23-18(25)13(2)27-17(24)11-26-16-5-3-4-14(10-16)19(20,21)22/h3-10,13H,11H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyHBBQUEDOXHULHY-ZDUSSCGKSA-N
MW381.35 g/mol
LogP3.96
Rot. Bonds6

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 8912460) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID8912460
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3NO4/c1-12-6-8-15(9-7-12)23-18(25)13(2)27-17(24)11-26-16-5-3-4-14(10-16)19(20,21)22/h3-10,13H,11H2,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyHBBQUEDOXHULHY-ZDUSSCGKSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 2594631
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 18281059
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methylphenoxy)propanoate
CID 2445599
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770715
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7902922
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853653
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013678
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 18274282
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 2593227
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 7853365
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate (CID 8912460) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate is Cc1ccc(NC(=O)[C@H](C)OC(=O)COc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is HBBQUEDOXHULHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-12-6-8-15(9-7-12)23-18(25)13(2)27-17(24)11-26-16-5-3-4-14(10-16)19(20,21)22/h3-10,13H,11H2,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 381.35 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 8912460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).