[5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate

C19H23ClF3N5O7S — CID 66851211

About [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate

[5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 66851211) has the molecular formula C19H23ClF3N5O7S and a molecular weight of 557.94 g/mol. Its IUPAC name is [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 66851211
• Molecular Formula: C19H23ClF3N5O7S
• Molecular Weight: 557.94 g/mol
• Exact Mass: 557.10
• IUPAC Name: [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: NCCCC1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)C(=O)NC(=O)N1OC(=O)C(F)(F)F
• InChI: InChI=1S/C19H23ClF3N5O7S/c20-12-2-3-14(25-10-12)34-13-4-8-27(9-5-13)36(32,33)11-18(6-1-7-24)15(29)26-17(31)28(18)35-16(30)19(21,22)23/h2-3,10,13H,1,4-9,11,24H2,(H,26,29,31)
• InChIKey: ITMQEGASHGZKET-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 161.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.94
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate (CID 66851211) is [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate is NCCCC1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)C(=O)NC(=O)N1OC(=O)C(F)(F)F.

What is the InChIKey of [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is ITMQEGASHGZKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N5O7S/c20-12-2-3-14(25-10-12)34-13-4-8-27(9-5-13)36(32,33)11-18(6-1-7-24)15(29)26-17(31)28(18)35-16(30)19(21,22)23/h2-3,10,13H,1,4-9,11,24H2,(H,26,29,31).

What are the key properties of [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate?

[5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 557.94 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxoimidazolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66851211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).