2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C25H33FN2O3 — CID 23037304

IUPAC2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)C(=O)C2C1
InChIInChI=1S/C25H33FN2O3/c1-17-4-9-21-22(16-17)25(31)28(24(21)30)13-3-2-12-27-14-10-19(11-15-27)23(29)18-5-7-20(26)8-6-18/h5-8,17,19,21-22H,2-4,9-16H2,1H3
InChIKeyWXSQJUBWPFHINR-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.92
Rot. Bonds7

About 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 23037304) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID23037304
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)C(=O)C2C1
InChIInChI=1S/C25H33FN2O3/c1-17-4-9-21-22(16-17)25(31)28(24(21)30)13-3-2-12-27-14-10-19(11-15-27)23(29)18-5-7-20(26)8-6-18/h5-8,17,19,21-22H,2-4,9-16H2,1H3
InChIKeyWXSQJUBWPFHINR-UHFFFAOYSA-N
XLogP3.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(4-fluorophenyl)-[1-[2-[(1R,3S)-3-methylcyclopentyl]ethyl]piperidin-4-yl]methanone;methane
CID 158052051
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-3H-indol-2-one
CID 58172370
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14392435
1-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-5-hydroxy-3H-indol-2-one
CID 58172371
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
CID 57162230
CID 174952895
CID 174952895
2-[4-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140
1-[6-[4-(4-fluorobenzoyl)piperidin-1-yl]hexyl]-2-methylguanidine
CID 139798430

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 23037304) is 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(CCCCN3CCC(C(=O)c4ccc(F)cc4)CC3)C(=O)C2C1.
What is the InChIKey of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WXSQJUBWPFHINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-17-4-9-21-22(16-17)25(31)28(24(21)30)13-3-2-12-27-14-10-19(11-15-27)23(29)18-5-7-20(26)8-6-18/h5-8,17,19,21-22H,2-4,9-16H2,1H3.
What are the key properties of 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 428.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]butyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 23037304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).