2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide

C24H28FN3O2 — CID 91155078

IUPAC2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide
SMILESO=C(NCCCN1CCCCC1)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1
InChIInChI=1S/C24H28FN3O2/c25-21-9-5-18(6-10-21)16-28-17-20-8-7-19(15-22(20)24(28)30)23(29)26-11-4-14-27-12-2-1-3-13-27/h5-10,15,17,30H,1-4,11-14,16H2,(H,26,29)
InChIKeyXTGUPUQCAVFNTH-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.14
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide

2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide (PubChem CID 91155078) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide
PubChem CID91155078
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide
SMILESO=C(NCCCN1CCCCC1)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1
InChIInChI=1S/C24H28FN3O2/c25-21-9-5-18(6-10-21)16-28-17-20-8-7-19(15-22(20)24(28)30)23(29)26-11-4-14-27-12-2-1-3-13-27/h5-10,15,17,30H,1-4,11-14,16H2,(H,26,29)
InChIKeyXTGUPUQCAVFNTH-UHFFFAOYSA-N
XLogP4.14
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 973451
1,3-dioxo-2-propyl-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1293875
N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227
2-cyclohexyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1262106
N-(4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 1297210
2-(2-methylpropyl)-1,3-dioxo-N'-(pyridin-3-ylcarbonyl)-2,3-dihydro-1H-isoindole-5-carbohydrazide
CID 1979853
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 135550025
9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 53668113
2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 53886543
2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54031406
9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54407434

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide (CID 91155078) is 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide is O=C(NCCCN1CCCCC1)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide?
The InChIKey is XTGUPUQCAVFNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O2/c25-21-9-5-18(6-10-21)16-28-17-20-8-7-19(15-22(20)24(28)30)23(29)26-11-4-14-27-12-2-1-3-13-27/h5-10,15,17,30H,1-4,11-14,16H2,(H,26,29).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-(3-piperidin-1-ylpropyl)isoindole-5-carboxamide is sourced from PubChem (CID 91155078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).