About 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 58835043) has the molecular formula C33H37FN4O5
and a molecular weight of 588.68 g/mol. Its IUPAC name is 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.
Molecular Properties
| Compound Name | 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid |
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| PubChem CID | 58835043 |
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| Molecular Formula | C33H37FN4O5 |
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| Molecular Weight | 588.68 g/mol |
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| Exact Mass | 588.27 |
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| IUPAC Name | 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid |
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| SMILES | Cc1ccc(F)c(C2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3)CC2)c1 |
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| InChI | InChI=1S/C33H37FN4O5/c1-22-2-8-29(34)28(18-22)30-21-37(25-12-16-42-17-13-25)33(41)38(30)26-10-14-36(15-11-26)20-23-3-9-31(35-19-23)43-27-6-4-24(5-7-27)32(39)40/h2-9,18-19,25-26,30H,10-17,20-21H2,1H3,(H,39,40) |
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| InChIKey | CQENPURUICQVPR-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 95.44 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.68 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 58835043) is 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is Cc1ccc(F)c(C2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3)CC2)c1.
What is the InChIKey of 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is CQENPURUICQVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5/c1-22-2-8-29(34)28(18-22)30-21-37(25-12-16-42-17-13-25)33(41)38(30)26-10-14-36(15-11-26)20-23-3-9-31(35-19-23)43-27-6-4-24(5-7-27)32(39)40/h2-9,18-19,25-26,30H,10-17,20-21H2,1H3,(H,39,40).
What are the key properties of 4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
4-[[5-[[4-[5-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 588.68 g/mol, XLogP of 5.64, 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-(2-fluoro-5-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58835043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).