3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride

C21H22ClFN2O2 — CID 91066532

IUPAC3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride
SMILESCC(CN1Cc2c(CCC(=O)F)cccc2C1C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O2/c1-13(14-5-8-16(22)9-6-14)11-25-12-18-15(7-10-19(23)26)3-2-4-17(18)20(25)21(24)27/h2-6,8-9,13,20H,7,10-12H2,1H3,(H2,24,27)
InChIKeyVADPYGGBESBQJL-UHFFFAOYSA-N
MW388.87 g/mol
LogP3.91
Rot. Bonds7

About 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride

3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride (PubChem CID 91066532) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride.

Molecular Properties

Compound Name3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride
PubChem CID91066532
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride
SMILESCC(CN1Cc2c(CCC(=O)F)cccc2C1C(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClFN2O2/c1-13(14-5-8-16(22)9-6-14)11-25-12-18-15(7-10-19(23)26)3-2-4-17(18)20(25)21(24)27/h2-6,8-9,13,20H,7,10-12H2,1H3,(H2,24,27)
InChIKeyVADPYGGBESBQJL-UHFFFAOYSA-N
XLogP3.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Eragidomide
CID 118647211
(2~{s})-~{n}-[[2-(Aminomethyl)-5-Chloranyl-Phenyl]methyl]-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]pyrrolidine-2-Carboxamide
CID 129012068
(2r)-2-Amino-3-(2,4-Dichlorophenyl)-1-(1,3-Dihydro-2h-Isoindol-2-Yl)propan-1-One
CID 53357987
1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide
CID 165416302
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44344125
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-(2-amino-ethyl)-5-chloro-benzylamide
CID 44344185
N-((R)-3-(4-chlorophenyl)-1-(4-(1-cyclohexyl-3-(diethylamino)propan-2-yl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(isoindolin-1-yl)acetamide
CID 44413668
N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772321
2-[2-(4-chlorophenyl)propyl]-3-oxo-N-propyl-1H-isoindole-1-carboxamide
CID 68775231
Me-Ala-Chg-Pro-NHBn(4-Cl)
CID 57522926
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,6-dimethylbenzamide
CID 71452035
2-[2-(4-chlorophenyl)-2-methylpropyl]-N-(3-fluoropropyl)-3-oxo-1H-isoindole-1-carboxamide
CID 127031270

Frequently Asked Questions

What is the IUPAC name of 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride?
The IUPAC name of 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride (CID 91066532) is 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride.
What is the SMILES notation for 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride?
The canonical SMILES for 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride is CC(CN1Cc2c(CCC(=O)F)cccc2C1C(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride?
The InChIKey is VADPYGGBESBQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-13(14-5-8-16(22)9-6-14)11-25-12-18-15(7-10-19(23)26)3-2-4-17(18)20(25)21(24)27/h2-6,8-9,13,20H,7,10-12H2,1H3,(H2,24,27).
What are the key properties of 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride?
3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride has a molecular weight of 388.87 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-carbamoyl-2-[2-(4-chlorophenyl)propyl]-1,3-dihydroisoindol-4-yl]propanoyl fluoride is sourced from PubChem (CID 91066532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).