3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide

C18H12ClF3N2O3 — CID 113202215

IUPAC3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)c2cccc(Cl)c2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N2O3/c19-13-6-2-5-12-15(13)17(27)24(16(12)26)8-7-14(25)23-11-4-1-3-10(9-11)18(20,21)22/h1-6,9H,7-8H2,(H,23,25)
InChIKeyFXOIMFOVORJUOS-UHFFFAOYSA-N
MW396.75 g/mol
LogP3.98
Rot. Bonds4

About 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide

3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 113202215) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID113202215
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCN1C(=O)c2cccc(Cl)c2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12ClF3N2O3/c19-13-6-2-5-12-15(13)17(27)24(16(12)26)8-7-14(25)23-11-4-1-3-10(9-11)18(20,21)22/h1-6,9H,7-8H2,(H,23,25)
InChIKeyFXOIMFOVORJUOS-UHFFFAOYSA-N
XLogP3.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113202064
3-[(5E)-4-oxo-5-[4-oxo-3-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 6184155
N-(3-acetamidophenyl)-3-(4-fluoro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202807
N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 113082064
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202097
N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16590769
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 113202138
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868
N-(2,6-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 7290099
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1182363

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide (CID 113202215) is 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide is O=C(CCN1C(=O)c2cccc(Cl)c2C1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is FXOIMFOVORJUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c19-13-6-2-5-12-15(13)17(27)24(16(12)26)8-7-14(25)23-11-4-1-3-10(9-11)18(20,21)22/h1-6,9H,7-8H2,(H,23,25).
What are the key properties of 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide?
3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 396.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 113202215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).