4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

C31H33ClN4O5 — CID 58835215

About 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 58835215) has the molecular formula C31H33ClN4O5 and a molecular weight of 577.08 g/mol. Its IUPAC name is 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
• PubChem CID: 58835215
• Molecular Formula: C31H33ClN4O5
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.21
• IUPAC Name: 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
• SMILES: O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOC5)CC4c4cccc(Cl)c4)CC3)cn2)cc1
• InChI: InChI=1S/C31H33ClN4O5/c32-24-3-1-2-23(16-24)28-19-35(26-12-15-40-20-26)31(39)36(28)25-10-13-34(14-11-25)18-21-4-9-29(33-17-21)41-27-7-5-22(6-8-27)30(37)38/h1-9,16-17,25-26,28H,10-15,18-20H2,(H,37,38)
• InChIKey: UVJIEBFQKRRCSO-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 95.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 58835215) is 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOC5)CC4c4cccc(Cl)c4)CC3)cn2)cc1.

What is the InChIKey of 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

The InChIKey is UVJIEBFQKRRCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O5/c32-24-3-1-2-23(16-24)28-19-35(26-12-15-40-20-26)31(39)36(28)25-10-13-34(14-11-25)18-21-4-9-29(33-17-21)41-27-7-5-22(6-8-27)30(37)38/h1-9,16-17,25-26,28H,10-15,18-20H2,(H,37,38).

What are the key properties of 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?

4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 577.08 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58835215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).