2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide

C27H34FN3O2 — CID 91057930

IUPAC2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
SMILESCCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1
InChIInChI=1S/C27H34FN3O2/c1-2-6-24-7-3-4-15-30(24)16-5-14-29-26(32)21-10-11-22-19-31(27(33)25(22)17-21)18-20-8-12-23(28)13-9-20/h8-13,17,19,24,33H,2-7,14-16,18H2,1H3,(H,29,32)
InChIKeyVJWZDKCIKZBZDO-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.31
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide

2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide (PubChem CID 91057930) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
PubChem CID91057930
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Name2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
SMILESCCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1
InChIInChI=1S/C27H34FN3O2/c1-2-6-24-7-3-4-15-30(24)16-5-14-29-26(32)21-10-11-22-19-31(27(33)25(22)17-21)18-20-8-12-23(28)13-9-20/h8-13,17,19,24,33H,2-7,14-16,18H2,1H3,(H,29,32)
InChIKeyVJWZDKCIKZBZDO-UHFFFAOYSA-N
XLogP5.31
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-[3-(2-butylpiperidin-1-yl)propyl]-2-[(3-fluorophenyl)methyl]-3-hydroxyisoindole-5-carboxamide
CID 90702016

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide (CID 91057930) is 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide is CCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3ccc(F)cc3)c(O)c2c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
The InChIKey is VJWZDKCIKZBZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-2-6-24-7-3-4-15-30(24)16-5-14-29-26(32)21-10-11-22-19-31(27(33)25(22)17-21)18-20-8-12-23(28)13-9-20/h8-13,17,19,24,33H,2-7,14-16,18H2,1H3,(H,29,32).
What are the key properties of 2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide?
2-[(4-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 5.31, 9 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-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide is sourced from PubChem (CID 91057930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).