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

C22H29ClF3N5O7S — CID 23133600

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

5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 23133600) has the molecular formula C22H29ClF3N5O7S and a molecular weight of 600.02 g/mol. Its IUPAC name is 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 23133600
• Molecular Formula: C22H29ClF3N5O7S
• Molecular Weight: 600.02 g/mol
• Exact Mass: 599.14
• IUPAC Name: 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1NC(=O)C(CC2CCNCC2)(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)N1
• InChI: InChI=1S/C20H28ClN5O5S.C2HF3O2/c21-15-1-2-17(23-12-15)31-16-5-9-26(10-6-16)32(29,30)13-20(18(27)24-19(28)25-20)11-14-3-7-22-8-4-14;3-2(4,5)1(6)7/h1-2,12,14,16,22H,3-11,13H2,(H2,24,25,27,28);(H,6,7)
• InChIKey: YUVSZTZTNMJJGC-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 167.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.02
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
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-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 23133600) is 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-(piperidin-4-ylmethyl)imidazolidine-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-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NC(=O)C(CC2CCNCC2)(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)N1.

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

The InChIKey is YUVSZTZTNMJJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O5S.C2HF3O2/c21-15-1-2-17(23-12-15)31-16-5-9-26(10-6-16)32(29,30)13-20(18(27)24-19(28)25-20)11-14-3-7-22-8-4-14;3-2(4,5)1(6)7/h1-2,12,14,16,22H,3-11,13H2,(H2,24,25,27,28);(H,6,7).

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

5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]-5-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 600.02 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 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-(piperidin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23133600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).