N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide

C21H23FIN3O3 — CID 67634105

About N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide

N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 67634105) has the molecular formula C21H23FIN3O3 and a molecular weight of 511.34 g/mol. Its IUPAC name is N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide
• PubChem CID: 67634105
• Molecular Formula: C21H23FIN3O3
• Molecular Weight: 511.34 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide
• SMILES: O=C(NCC1CCN(CC2COc3ccc(F)cc3O2)C(I)C1)c1cccnc1
• InChI: InChI=1S/C21H23FIN3O3/c22-16-3-4-18-19(9-16)29-17(13-28-18)12-26-7-5-14(8-20(26)23)10-25-21(27)15-2-1-6-24-11-15/h1-4,6,9,11,14,17,20H,5,7-8,10,12-13H2,(H,25,27)
• InChIKey: HRQOHDHVMKFURX-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.34
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide?

The IUPAC name of N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide (CID 67634105) is N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide?

The canonical SMILES for N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide is O=C(NCC1CCN(CC2COc3ccc(F)cc3O2)C(I)C1)c1cccnc1.

What is the InChIKey of N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide?

The InChIKey is HRQOHDHVMKFURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FIN3O3/c22-16-3-4-18-19(9-16)29-17(13-28-18)12-26-7-5-14(8-20(26)23)10-25-21(27)15-2-1-6-24-11-15/h1-4,6,9,11,14,17,20H,5,7-8,10,12-13H2,(H,25,27).

What are the key properties of N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide?

N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 511.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-2-iodopiperidin-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 67634105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).