N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide

C28H36FN3O2 — CID 90702016

IUPACN-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide
SMILESCCCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(F)c3)c(O)c2c1
InChIInChI=1S/C28H36FN3O2/c1-2-3-10-25-11-4-5-15-31(25)16-7-14-30-27(33)22-12-13-23-20-32(28(34)26(23)18-22)19-21-8-6-9-24(29)17-21/h6,8-9,12-13,17-18,20,25,34H,2-5,7,10-11,14-16,19H2,1H3,(H,30,33)
InChIKeySSIAGEUCBHSTLP-UHFFFAOYSA-N
MW465.61 g/mol
LogP5.70
Rot. Bonds10

About N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide

N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide (PubChem CID 90702016) has the molecular formula C28H36FN3O2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide
PubChem CID90702016
Molecular FormulaC28H36FN3O2
Molecular Weight465.61 g/mol
Exact Mass465.28
IUPAC NameN-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide
SMILESCCCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(F)c3)c(O)c2c1
InChIInChI=1S/C28H36FN3O2/c1-2-3-10-25-11-4-5-15-31(25)16-7-14-30-27(33)22-12-13-23-20-32(28(34)26(23)18-22)19-21-8-6-9-24(29)17-21/h6,8-9,12-13,17-18,20,25,34H,2-5,7,10-11,14-16,19H2,1H3,(H,30,33)
InChIKeySSIAGEUCBHSTLP-UHFFFAOYSA-N
XLogP5.70
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.61
LogP ≤ 55.70
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

3-(hydroxymethyl)-N-[4-[4-(1-methylindol-3-yl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 9850843
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
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
7-[(4-fluorophenyl)methyl]-8-hydroxy-N,N-dimethylpyrrolo[3,4-g]quinoline-5-carboxamide
CID 90730063

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide?
The IUPAC name of N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide (CID 90702016) is N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide.
What is the SMILES notation for N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide?
The canonical SMILES for N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide is CCCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(F)c3)c(O)c2c1.
What is the InChIKey of N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide?
The InChIKey is SSIAGEUCBHSTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O2/c1-2-3-10-25-11-4-5-15-31(25)16-7-14-30-27(33)22-12-13-23-20-32(28(34)26(23)18-22)19-21-8-6-9-24(29)17-21/h6,8-9,12-13,17-18,20,25,34H,2-5,7,10-11,14-16,19H2,1H3,(H,30,33).
What are the key properties of N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide?
N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide has a molecular weight of 465.61 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide is sourced from PubChem (CID 90702016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).