About [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone (PubChem CID 57393730) has the molecular formula C34H38FN7O
and a molecular weight of 579.72 g/mol. Its IUPAC name is [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone |
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| PubChem CID | 57393730 |
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| Molecular Formula | C34H38FN7O |
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| Molecular Weight | 579.72 g/mol |
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| Exact Mass | 579.31 |
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| IUPAC Name | [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone |
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| SMILES | O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1 |
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| InChI | InChI=1S/C34H38FN7O/c35-27-11-9-25(10-12-27)24-42-32-8-4-3-7-30(32)38-34(42)36-28-13-15-39(16-14-28)17-18-40-19-21-41(22-20-40)33(43)31-23-26-5-1-2-6-29(26)37-31/h1-12,23,28,37H,13-22,24H2,(H,36,38) |
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| InChIKey | LLBZLFNYOYVBFX-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 72.43 Ų |
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| H-Bond Donors | 2 |
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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 | 579.72 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone (CID 57393730) is [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CCN(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
The InChIKey is LLBZLFNYOYVBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O/c35-27-11-9-25(10-12-27)24-42-32-8-4-3-7-30(32)38-34(42)36-28-13-15-39(16-14-28)17-18-40-19-21-41(22-20-40)33(43)31-23-26-5-1-2-6-29(26)37-31/h1-12,23,28,37H,13-22,24H2,(H,36,38).
What are the key properties of [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone?
[4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone has a molecular weight of 579.72 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]piperazin-1-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 57393730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).