About [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (PubChem CID 66786621) has the molecular formula C25H28BrFN4O3
and a molecular weight of 531.43 g/mol. Its IUPAC name is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
Molecular Properties
| Compound Name | [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid |
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| PubChem CID | 66786621 |
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| Molecular Formula | C25H28BrFN4O3 |
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| Molecular Weight | 531.43 g/mol |
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| Exact Mass | 530.13 |
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| IUPAC Name | [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid |
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| SMILES | O=C(O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1 |
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| InChI | InChI=1S/C25H28BrFN4O3/c26-19-9-7-17(8-10-19)14-20(28-25(33)34)15-23(32)30-12-3-4-18(16-30)24-29-21-5-1-2-6-22(21)31(24)13-11-27/h1-2,5-10,18,20,28H,3-4,11-16H2,(H,33,34)/t18-,20-/m1/s1 |
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| InChIKey | CBJKVVKXMKTBQW-UYAOXDASSA-N |
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| XLogP | 4.74 |
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| TPSA | 87.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.43 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid (CID 66786621) is [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is O=C(O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
The InChIKey is CBJKVVKXMKTBQW-UYAOXDASSA-N. The full InChI is InChI=1S/C25H28BrFN4O3/c26-19-9-7-17(8-10-19)14-20(28-25(33)34)15-23(32)30-12-3-4-18(16-30)24-29-21-5-1-2-6-22(21)31(24)13-11-27/h1-2,5-10,18,20,28H,3-4,11-16H2,(H,33,34)/t18-,20-/m1/s1.
What are the key properties of [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid?
[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid has a molecular weight of 531.43 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 66786621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).