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

C22H20ClFN2O3 — CID 10740550

IUPAC2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCC(F)(CN3C(=O)c4ccccc4C3=O)CC2)cc1Cl
InChIInChI=1S/C22H20ClFN2O3/c1-14-6-7-15(12-18(14)23)19(27)25-10-8-22(24,9-11-25)13-26-20(28)16-4-2-3-5-17(16)21(26)29/h2-7,12H,8-11,13H2,1H3
InChIKeyDSXMNUUBAYWYQS-UHFFFAOYSA-N
MW414.86 g/mol
LogP3.89
Rot. Bonds3

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

2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione (PubChem CID 10740550) has the molecular formula C22H20ClFN2O3 and a molecular weight of 414.86 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
PubChem CID10740550
Molecular FormulaC22H20ClFN2O3
Molecular Weight414.86 g/mol
Exact Mass414.11
IUPAC Name2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCC(F)(CN3C(=O)c4ccccc4C3=O)CC2)cc1Cl
InChIInChI=1S/C22H20ClFN2O3/c1-14-6-7-15(12-18(14)23)19(27)25-10-8-22(24,9-11-25)13-26-20(28)16-4-2-3-5-17(16)21(26)29/h2-7,12H,8-11,13H2,1H3
InChIKeyDSXMNUUBAYWYQS-UHFFFAOYSA-N
XLogP3.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.86
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(2-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
CID 54404697
1-(3-chloro-4-methylbenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251452
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55878650
2-benzyl-5-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 46423524
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
[4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 134796278

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione (CID 10740550) is 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione is Cc1ccc(C(=O)N2CCC(F)(CN3C(=O)c4ccccc4C3=O)CC2)cc1Cl.
What is the InChIKey of 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione?
The InChIKey is DSXMNUUBAYWYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O3/c1-14-6-7-15(12-18(14)23)19(27)25-10-8-22(24,9-11-25)13-26-20(28)16-4-2-3-5-17(16)21(26)29/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione?
2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione has a molecular weight of 414.86 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 10740550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).