6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide

C27H28ClFN4O3 — CID 168875155

About 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide

6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide (PubChem CID 168875155) has the molecular formula C27H28ClFN4O3 and a molecular weight of 511.00 g/mol. Its IUPAC name is 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide.

Molecular Properties

• Compound Name: 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide
• PubChem CID: 168875155
• Molecular Formula: C27H28ClFN4O3
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.18
• IUPAC Name: 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide
• SMILES: Cc1ccc(C(N)=NO)nc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
• InChI: InChI=1S/C27H28ClFN4O3/c1-16-6-9-22(26(30)32-34)31-23(16)15-33-12-10-17(11-13-33)19-4-3-5-24-25(19)36-27(2,35-24)20-8-7-18(28)14-21(20)29/h3-9,14,17,34H,10-13,15H2,1-2H3,(H2,30,32)
• InChIKey: ROKOMNNRDZMQRH-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 93.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide?

The IUPAC name of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide (CID 168875155) is 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide.

What is the SMILES notation for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide?

The canonical SMILES for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide is Cc1ccc(C(N)=NO)nc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.

What is the InChIKey of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide?

The InChIKey is ROKOMNNRDZMQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O3/c1-16-6-9-22(26(30)32-34)31-23(16)15-33-12-10-17(11-13-33)19-4-3-5-24-25(19)36-27(2,35-24)20-8-7-18(28)14-21(20)29/h3-9,14,17,34H,10-13,15H2,1-2H3,(H2,30,32).

What are the key properties of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide?

6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide has a molecular weight of 511.00 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N'-hydroxy-5-methylpyridine-2-carboximidamide is sourced from PubChem (CID 168875155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).