2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide

C25H30FN3O2 — CID 91119393

IUPAC2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(F)c3)c(O)c2c1
InChIInChI=1S/C25H30FN3O2/c1-18-6-2-3-12-28(18)13-5-11-27-24(30)20-9-10-21-17-29(25(31)23(21)15-20)16-19-7-4-8-22(26)14-19/h4,7-10,14-15,17-18,31H,2-3,5-6,11-13,16H2,1H3,(H,27,30)
InChIKeyRADGXZYCUUBSDF-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.53
Rot. Bonds7

About 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide

2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide (PubChem CID 91119393) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
PubChem CID91119393
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(F)c3)c(O)c2c1
InChIInChI=1S/C25H30FN3O2/c1-18-6-2-3-12-28(18)13-5-11-27-24(30)20-9-10-21-17-29(25(31)23(21)15-20)16-19-7-4-8-22(26)14-19/h4,7-10,14-15,17-18,31H,2-3,5-6,11-13,16H2,1H3,(H,27,30)
InChIKeyRADGXZYCUUBSDF-UHFFFAOYSA-N
XLogP4.53
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.53
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
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
2-[(3,4-difluorophenyl)methyl]-5-hydroxy-4-methyl-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-1-carboxamide
CID 68775339

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide (CID 91119393) is 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide is CC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(F)c3)c(O)c2c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The InChIKey is RADGXZYCUUBSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-18-6-2-3-12-28(18)13-5-11-27-24(30)20-9-10-21-17-29(25(31)23(21)15-20)16-19-7-4-8-22(26)14-19/h4,7-10,14-15,17-18,31H,2-3,5-6,11-13,16H2,1H3,(H,27,30).
What are the key properties of 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-methylpiperidin-1-yl)propyl]isoindole-5-carboxamide is sourced from PubChem (CID 91119393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).