5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C19H25ClF3N5O7S — CID 66851209

About 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 66851209) has the molecular formula C19H25ClF3N5O7S and a molecular weight of 559.95 g/mol. Its IUPAC name is 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 66851209
• Molecular Formula: C19H25ClF3N5O7S
• Molecular Weight: 559.95 g/mol
• Exact Mass: 559.11
• IUPAC Name: 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: NCCCC1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)NC(=O)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24ClN5O5S.C2HF3O2/c18-12-2-3-14(20-10-12)28-13-4-8-23(9-5-13)29(26,27)11-17(6-1-7-19)15(24)21-16(25)22-17;3-2(4,5)1(6)7/h2-3,10,13H,1,4-9,11,19H2,(H2,21,22,24,25);(H,6,7)
• InChIKey: JPXWGTSKFAUDRY-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 181.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.95
LogP ≤ 5	0.86
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-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 66851209) is 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is NCCCC1(CS(=O)(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)NC(=O)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is JPXWGTSKFAUDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O5S.C2HF3O2/c18-12-2-3-14(20-10-12)28-13-4-8-23(9-5-13)29(26,27)11-17(6-1-7-19)15(24)21-16(25)22-17;3-2(4,5)1(6)7/h2-3,10,13H,1,4-9,11,19H2,(H2,21,22,24,25);(H,6,7).

What are the key properties of 5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

5-(3-aminopropyl)-5-[[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]sulfonylmethyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 559.95 g/mol, XLogP of 0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66851209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).