[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate

C17H16ClF3N2O5 — CID 55427601

IUPAC[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)CCC1=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H16ClF3N2O5/c1-9(28-15(26)6-7-23-13(24)4-5-14(23)25)16(27)22-12-3-2-10(18)8-11(12)17(19,20)21/h2-3,8-9H,4-7H2,1H3,(H,22,27)
InChIKeyLQWPCCGIWAVEKB-UHFFFAOYSA-N
MW420.77 g/mol
LogP2.77
Rot. Bonds6

About [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate

[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate (PubChem CID 55427601) has the molecular formula C17H16ClF3N2O5 and a molecular weight of 420.77 g/mol. Its IUPAC name is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
PubChem CID55427601
Molecular FormulaC17H16ClF3N2O5
Molecular Weight420.77 g/mol
Exact Mass420.07
IUPAC Name[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESCC(OC(=O)CCN1C(=O)CCC1=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H16ClF3N2O5/c1-9(28-15(26)6-7-23-13(24)4-5-14(23)25)16(27)22-12-3-2-10(18)8-11(12)17(19,20)21/h2-3,8-9H,4-7H2,1H3,(H,22,27)
InChIKeyLQWPCCGIWAVEKB-UHFFFAOYSA-N
XLogP2.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.77
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738294
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 55416644
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495590
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310782
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methoxyphenoxy)propanamide
CID 2202420
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958786
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657607
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297

Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The IUPAC name of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate (CID 55427601) is [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The canonical SMILES for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate is CC(OC(=O)CCN1C(=O)CCC1=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
The InChIKey is LQWPCCGIWAVEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O5/c1-9(28-15(26)6-7-23-13(24)4-5-14(23)25)16(27)22-12-3-2-10(18)8-11(12)17(19,20)21/h2-3,8-9H,4-7H2,1H3,(H,22,27).
What are the key properties of [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate?
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate has a molecular weight of 420.77 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 55427601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).