N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

C25H23FN2O2 — CID 46277980

IUPACN-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C25H23FN2O2/c1-16-11-17(2)13-21(12-16)27-24(29)14-23(18-7-9-20(26)10-8-18)28-15-19-5-3-4-6-22(19)25(28)30/h3-13,23H,14-15H2,1-2H3,(H,27,29)
InChIKeyFNLXIGYLVBPBLC-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.17
Rot. Bonds5

About N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide

N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 46277980) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID46277980
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC NameN-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESCc1cc(C)cc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C25H23FN2O2/c1-16-11-17(2)13-21(12-16)27-24(29)14-23(18-7-9-20(26)10-8-18)28-15-19-5-3-4-6-22(19)25(28)30/h3-13,23H,14-15H2,1-2H3,(H,27,29)
InChIKeyFNLXIGYLVBPBLC-UHFFFAOYSA-N
XLogP5.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide (CID 46277980) is N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is Cc1cc(C)cc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is FNLXIGYLVBPBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-16-11-17(2)13-21(12-16)27-24(29)14-23(18-7-9-20(26)10-8-18)28-15-19-5-3-4-6-22(19)25(28)30/h3-13,23H,14-15H2,1-2H3,(H,27,29).
What are the key properties of N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide?
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 402.47 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 46277980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).