5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C21H21ClF3N5O7S — CID 66850744

About 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 66850744) has the molecular formula C21H21ClF3N5O7S and a molecular weight of 579.94 g/mol. Its IUPAC name is 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 66850744
• Molecular Formula: C21H21ClF3N5O7S
• Molecular Weight: 579.94 g/mol
• Exact Mass: 579.08
• IUPAC Name: 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1NC(=O)C(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)(c2ccncc2)N1
• InChI: InChI=1S/C19H20ClN5O5S.C2HF3O2/c20-14-1-2-16(22-11-14)30-15-5-9-25(10-6-15)31(28,29)12-19(13-3-7-21-8-4-13)17(26)23-18(27)24-19;3-2(4,5)1(6)7/h1-4,7-8,11,15H,5-6,9-10,12H2,(H2,23,24,26,27);(H,6,7)
• InChIKey: GRNFBUHNBAFCOK-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 167.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 66850744) is 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NC(=O)C(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)(c2ccncc2)N1.

What is the InChIKey of 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is GRNFBUHNBAFCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O5S.C2HF3O2/c20-14-1-2-16(22-11-14)30-15-5-9-25(10-6-15)31(28,29)12-19(13-3-7-21-8-4-13)17(26)23-18(27)24-19;3-2(4,5)1(6)7/h1-4,7-8,11,15H,5-6,9-10,12H2,(H2,23,24,26,27);(H,6,7).

What are the key properties of 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 579.94 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-pyridin-4-ylimidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66850744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).