[5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate

C22H27ClF3N5O7S — CID 66850786

About [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate

[5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 66850786) has the molecular formula C22H27ClF3N5O7S and a molecular weight of 598.00 g/mol. Its IUPAC name is [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 66850786
• Molecular Formula: C22H27ClF3N5O7S
• Molecular Weight: 598.00 g/mol
• Exact Mass: 597.13
• IUPAC Name: [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C1NC(=O)C(CC2CCNCC2)(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)N1OC(=O)C(F)(F)F
• InChI: InChI=1S/C22H27ClF3N5O7S/c23-15-1-2-17(28-12-15)37-16-5-9-30(10-6-16)39(35,36)13-21(11-14-3-7-27-8-4-14)18(32)29-20(34)31(21)38-19(33)22(24,25)26/h1-2,12,14,16,27H,3-11,13H2,(H,29,32,34)
• InChIKey: VVIQMDAKCMLXGD-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.00
LogP ≤ 5	1.61
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-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate (CID 66850786) is [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate is O=C1NC(=O)C(CC2CCNCC2)(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)N1OC(=O)C(F)(F)F.

What is the InChIKey of [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is VVIQMDAKCMLXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O7S/c23-15-1-2-17(28-12-15)37-16-5-9-30(10-6-16)39(35,36)13-21(11-14-3-7-27-8-4-14)18(32)29-20(34)31(21)38-19(33)22(24,25)26/h1-2,12,14,16,27H,3-11,13H2,(H,29,32,34).

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

[5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 598.00 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-2,4-dioxo-5-(piperidin-4-ylmethyl)imidazolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66850786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).