3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide

C19H19Cl2FN2O3 — CID 45481946

IUPAC3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C19H19Cl2FN2O3/c1-19(2,9-20)18(27)23-14-8-15(13(22)7-12(14)21)24-16(25)10-5-3-4-6-11(10)17(24)26/h7-8H,3-6,9H2,1-2H3,(H,23,27)
InChIKeyCEOHODQTNGRZFA-UHFFFAOYSA-N
MW413.28 g/mol
LogP4.43
Rot. Bonds4

About 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide

3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide (PubChem CID 45481946) has the molecular formula C19H19Cl2FN2O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide
PubChem CID45481946
Molecular FormulaC19H19Cl2FN2O3
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Name3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C19H19Cl2FN2O3/c1-19(2,9-20)18(27)23-14-8-15(13(22)7-12(14)21)24-16(25)10-5-3-4-6-11(10)17(24)26/h7-8H,3-6,9H2,1-2H3,(H,23,27)
InChIKeyCEOHODQTNGRZFA-UHFFFAOYSA-N
XLogP4.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide (CID 45481946) is 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide?
The InChIKey is CEOHODQTNGRZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O3/c1-19(2,9-20)18(27)23-14-8-15(13(22)7-12(14)21)24-16(25)10-5-3-4-6-11(10)17(24)26/h7-8H,3-6,9H2,1-2H3,(H,23,27).
What are the key properties of 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide?
3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide has a molecular weight of 413.28 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 45481946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).