About 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 58835013) has the molecular formula C32H35FN4O5
and a molecular weight of 574.65 g/mol. Its IUPAC name is 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.
Molecular Properties
| Compound Name | 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid |
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| PubChem CID | 58835013 |
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| Molecular Formula | C32H35FN4O5 |
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| Molecular Weight | 574.65 g/mol |
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| Exact Mass | 574.26 |
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| IUPAC Name | 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid |
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| SMILES | O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4cccc(F)c4)CC3)cn2)cc1 |
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| InChI | InChI=1S/C32H35FN4O5/c33-25-3-1-2-24(18-25)29-21-36(26-12-16-41-17-13-26)32(40)37(29)27-10-14-35(15-11-27)20-22-4-9-30(34-19-22)42-28-7-5-23(6-8-28)31(38)39/h1-9,18-19,26-27,29H,10-17,20-21H2,(H,38,39)/t29-/m0/s1 |
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| InChIKey | VMKBVIVRLLPSAJ-LJAQVGFWSA-N |
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| XLogP | 5.33 |
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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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.65 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-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-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 58835013) is 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-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-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4cccc(F)c4)CC3)cn2)cc1.
What is the InChIKey of 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is VMKBVIVRLLPSAJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35FN4O5/c33-25-3-1-2-24(18-25)29-21-36(26-12-16-41-17-13-26)32(40)37(29)27-10-14-35(15-11-27)20-22-4-9-30(34-19-22)42-28-7-5-23(6-8-28)31(38)39/h1-9,18-19,26-27,29H,10-17,20-21H2,(H,38,39)/t29-/m0/s1.
What are the key properties of 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 574.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-[(5R)-5-(3-fluorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58835013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).