(3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone

C22H27ClF2N4O2 — CID 138692462

About (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone (PubChem CID 138692462) has the molecular formula C22H27ClF2N4O2 and a molecular weight of 452.93 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone
• PubChem CID: 138692462
• Molecular Formula: C22H27ClF2N4O2
• Molecular Weight: 452.93 g/mol
• Exact Mass: 452.18
• IUPAC Name: (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone
• SMILES: CN(C)c1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
• InChI: InChI=1S/C22H27ClF2N4O2/c1-28(2)19-4-3-5-20(27-19)31-13-10-26-15-22(25)8-11-29(12-9-22)21(30)16-6-7-18(24)17(23)14-16/h3-7,14,26H,8-13,15H2,1-2H3
• InChIKey: JZCAGBINSPHSNG-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.93
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The IUPAC name of (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone (CID 138692462) is (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone.

What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone is CN(C)c1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1.

What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

The InChIKey is JZCAGBINSPHSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2N4O2/c1-28(2)19-4-3-5-20(27-19)31-13-10-26-15-22(25)8-11-29(12-9-22)21(30)16-6-7-18(24)17(23)14-16/h3-7,14,26H,8-13,15H2,1-2H3.

What are the key properties of (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone?

(3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone has a molecular weight of 452.93 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluorophenyl)-[4-[[2-[[6-(dimethylamino)-2-pyridinyl]oxy]ethylamino]methyl]-4-fluoropiperidin-1-yl]methanone is sourced from PubChem (CID 138692462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).