About 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid
3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid (PubChem CID 67276384) has the molecular formula C25H29FN4O4
and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid.
Molecular Properties
| Compound Name | 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid |
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| PubChem CID | 67276384 |
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| Molecular Formula | C25H29FN4O4 |
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| Molecular Weight | 468.53 g/mol |
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| Exact Mass | 468.22 |
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| IUPAC Name | 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid |
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| SMILES | CC(C)(C)OC(=O)NC1CCCN(c2nc3ccc(C(=O)O)cc3n2Cc2ccc(F)cc2)C1 |
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| InChI | InChI=1S/C25H29FN4O4/c1-25(2,3)34-24(33)27-19-5-4-12-29(15-19)23-28-20-11-8-17(22(31)32)13-21(20)30(23)14-16-6-9-18(26)10-7-16/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,27,33)(H,31,32) |
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| InChIKey | IRASFDFOZIHKJQ-UHFFFAOYSA-N |
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| XLogP | 4.42 |
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| TPSA | 96.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.53 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid (CID 67276384) is 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)NC1CCCN(c2nc3ccc(C(=O)O)cc3n2Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid?
The InChIKey is IRASFDFOZIHKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-25(2,3)34-24(33)27-19-5-4-12-29(15-19)23-28-20-11-8-17(22(31)32)13-21(20)30(23)14-16-6-9-18(26)10-7-16/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,27,33)(H,31,32).
What are the key properties of 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid?
3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid has a molecular weight of 468.53 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 67276384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).