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

C27H34FN3O2 — CID 91090160

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

2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide (PubChem CID 91090160) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
• PubChem CID: 91090160
• Molecular Formula: C27H34FN3O2
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.26
• IUPAC Name: 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide
• SMILES: CCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(F)c3)c(O)c2c1
• InChI: InChI=1S/C27H34FN3O2/c1-2-7-24-10-3-4-14-30(24)15-6-13-29-26(32)21-11-12-22-19-31(27(33)25(22)17-21)18-20-8-5-9-23(28)16-20/h5,8-9,11-12,16-17,19,24,33H,2-4,6-7,10,13-15,18H2,1H3,(H,29,32)
• InChIKey: MHAGFIVUSKCRSB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 57.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide?

The IUPAC name of 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide (CID 91090160) is 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide.

What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide?

The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide is CCCC1CCCCN1CCCNC(=O)c1ccc2cn(Cc3cccc(F)c3)c(O)c2c1.

What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide?

The InChIKey is MHAGFIVUSKCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-2-7-24-10-3-4-14-30(24)15-6-13-29-26(32)21-11-12-22-19-31(27(33)25(22)17-21)18-20-8-5-9-23(28)16-20/h5,8-9,11-12,16-17,19,24,33H,2-4,6-7,10,13-15,18H2,1H3,(H,29,32).

What are the key properties of 2-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide?

2-[(3-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-[(3-fluorophenyl)methyl]-3-hydroxy-N-[3-(2-propylpiperidin-1-yl)propyl]isoindole-5-carboxamide is sourced from PubChem (CID 91090160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).