N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C24H20ClFN2O3 — CID 46277999

IUPACN-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)cc1Cl
InChIInChI=1S/C24H20ClFN2O3/c1-31-22-11-10-18(12-20(22)25)27-23(29)13-21(15-6-8-17(26)9-7-15)28-14-16-4-2-3-5-19(16)24(28)30/h2-12,21H,13-14H2,1H3,(H,27,29)
InChIKeyIKNFREFGRWMPDS-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.21
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 46277999) has the molecular formula C24H20ClFN2O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID46277999
Molecular FormulaC24H20ClFN2O3
Molecular Weight438.89 g/mol
Exact Mass438.11
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCOc1ccc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)cc1Cl
InChIInChI=1S/C24H20ClFN2O3/c1-31-22-11-10-18(12-20(22)25)27-23(29)13-21(15-6-8-17(26)9-7-15)28-14-16-4-2-3-5-19(16)24(28)30/h2-12,21H,13-14H2,1H3,(H,27,29)
InChIKeyIKNFREFGRWMPDS-UHFFFAOYSA-N
XLogP5.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277936
(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691170
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277980
N-(3,4-dimethylphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277902
3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063
N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278167
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfanylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278142
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277915
(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691209
(3R)-3-(3,4-dimethoxyphenyl)-N-(4-ethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691037
(3R)-N-(2-methoxyphenyl)-3-(4-methylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92691321

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 46277999) is N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is COc1ccc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is IKNFREFGRWMPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3/c1-31-22-11-10-18(12-20(22)25)27-23(29)13-21(15-6-8-17(26)9-7-15)28-14-16-4-2-3-5-19(16)24(28)30/h2-12,21H,13-14H2,1H3,(H,27,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 438.89 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 46277999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).