[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

C20H19ClF3NO3 — CID 8738294

IUPAC[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C
InChIInChI=1S/C20H19ClF3NO3/c1-11-4-5-14(8-12(11)2)9-18(26)28-13(3)19(27)25-17-7-6-15(21)10-16(17)20(22,23)24/h4-8,10,13H,9H2,1-3H3,(H,25,27)/t13-/m0/s1
InChIKeyNBGXLVHKHGPOBI-ZDUSSCGKSA-N
MW413.82 g/mol
LogP5.09
Rot. Bonds5

About [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate

[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 8738294) has the molecular formula C20H19ClF3NO3 and a molecular weight of 413.82 g/mol. Its IUPAC name is [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
PubChem CID8738294
Molecular FormulaC20H19ClF3NO3
Molecular Weight413.82 g/mol
Exact Mass413.10
IUPAC Name[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C
InChIInChI=1S/C20H19ClF3NO3/c1-11-4-5-14(8-12(11)2)9-18(26)28-13(3)19(27)25-17-7-6-15(21)10-16(17)20(22,23)24/h4-8,10,13H,9H2,1-3H3,(H,25,27)/t13-/m0/s1
InChIKeyNBGXLVHKHGPOBI-ZDUSSCGKSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate with MolForge

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Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738286
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 55427601
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8950186
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904784
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271
(2S)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(2,4-dimethylphenoxy)propanamide
CID 1019961
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750329

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate (CID 8738294) is [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C.
What is the InChIKey of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is NBGXLVHKHGPOBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClF3NO3/c1-11-4-5-14(8-12(11)2)9-18(26)28-13(3)19(27)25-17-7-6-15(21)10-16(17)20(22,23)24/h4-8,10,13H,9H2,1-3H3,(H,25,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate?
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 413.82 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 8738294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).