(4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone

C26H23FN4O5 — CID 10074306

About (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone

(4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone (PubChem CID 10074306) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone
• PubChem CID: 10074306
• Molecular Formula: C26H23FN4O5
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.17
• IUPAC Name: (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone
• SMILES: [N-]=[N+]=Nc1ccc(C(=O)N2CCC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)C2)c(O)c1
• InChI: InChI=1S/C26H23FN4O5/c27-18-3-1-16(2-4-18)21-9-10-31(26(33)22-7-5-19(29-30-28)11-23(22)32)13-17(21)14-34-20-6-8-24-25(12-20)36-15-35-24/h1-8,11-12,17,21,32H,9-10,13-15H2
• InChIKey: IYVLSCLOOZLRTD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 116.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone?

The IUPAC name of (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone (CID 10074306) is (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone.

What is the SMILES notation for (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone?

The canonical SMILES for (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone is [N-]=[N+]=Nc1ccc(C(=O)N2CCC(c3ccc(F)cc3)C(COc3ccc4c(c3)OCO4)C2)c(O)c1.

What is the InChIKey of (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone?

The InChIKey is IYVLSCLOOZLRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O5/c27-18-3-1-16(2-4-18)21-9-10-31(26(33)22-7-5-19(29-30-28)11-23(22)32)13-17(21)14-34-20-6-8-24-25(12-20)36-15-35-24/h1-8,11-12,17,21,32H,9-10,13-15H2.

What are the key properties of (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone?

(4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone has a molecular weight of 490.49 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-azido-2-hydroxyphenyl)-[3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 10074306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).