About 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 69494049) has the molecular formula C33H37FN4O5
and a molecular weight of 588.68 g/mol. Its IUPAC name is 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.
Molecular Properties
| Compound Name | 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid |
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| PubChem CID | 69494049 |
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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 | 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid |
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| SMILES | Cc1nc(Oc2ccc(C(=O)O)cc2F)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1 |
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| InChI | InChI=1S/C33H37FN4O5/c1-22-25(8-10-31(35-22)43-30-9-7-24(32(39)40)19-28(30)34)20-36-15-11-27(12-16-36)38-29(23-5-3-2-4-6-23)21-37(33(38)41)26-13-17-42-18-14-26/h2-10,19,26-27,29H,11-18,20-21H2,1H3,(H,39,40) |
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| InChIKey | GNKHAPMPELNUIC-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 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-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 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 69494049) is 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is Cc1nc(Oc2ccc(C(=O)O)cc2F)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1.
What is the InChIKey of 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is GNKHAPMPELNUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O5/c1-22-25(8-10-31(35-22)43-30-9-7-24(32(39)40)19-28(30)34)20-36-15-11-27(12-16-36)38-29(23-5-3-2-4-6-23)21-37(33(38)41)26-13-17-42-18-14-26/h2-10,19,26-27,29H,11-18,20-21H2,1H3,(H,39,40).
What are the key properties of 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-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 3-fluoro-4-[[6-methyl-5-[[4-[3-(oxan-4-yl)-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 69494049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).