2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione

C21H17ClF2N2O3 — CID 54404697

IUPAC2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccc(F)cc1Cl)N1CCC(F)(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H17ClF2N2O3/c22-17-11-13(23)5-6-16(17)18(27)25-9-7-21(24,8-10-25)12-26-19(28)14-3-1-2-4-15(14)20(26)29/h1-6,11H,7-10,12H2
InChIKeyVPWFQCXOZXPIKY-UHFFFAOYSA-N
MW418.83 g/mol
LogP3.72
Rot. Bonds3

About 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione

2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 54404697) has the molecular formula C21H17ClF2N2O3 and a molecular weight of 418.83 g/mol. Its IUPAC name is 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
PubChem CID54404697
Molecular FormulaC21H17ClF2N2O3
Molecular Weight418.83 g/mol
Exact Mass418.09
IUPAC Name2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccc(F)cc1Cl)N1CCC(F)(CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H17ClF2N2O3/c22-17-11-13(23)5-6-16(17)18(27)25-9-7-21(24,8-10-25)12-26-19(28)14-3-1-2-4-15(14)20(26)29/h1-6,11H,7-10,12H2
InChIKeyVPWFQCXOZXPIKY-UHFFFAOYSA-N
XLogP3.72
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione (CID 54404697) is 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione is O=C(c1ccc(F)cc1Cl)N1CCC(F)(CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is VPWFQCXOZXPIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N2O3/c22-17-11-13(23)5-6-16(17)18(27)25-9-7-21(24,8-10-25)12-26-19(28)14-3-1-2-4-15(14)20(26)29/h1-6,11H,7-10,12H2.
What are the key properties of 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione?
2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 418.83 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 54404697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).