About N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide (PubChem CID 67590494) has the molecular formula C38H42FN5O2
and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide |
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| PubChem CID | 67590494 |
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| Molecular Formula | C38H42FN5O2 |
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| Molecular Weight | 619.79 g/mol |
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| Exact Mass | 619.33 |
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| IUPAC Name | N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide |
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| SMILES | CCC(c1ccc(OC)cc1)C(N1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccccc1 |
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| InChI | InChI=1S/C38H42FN5O2/c1-4-33(27-15-19-32(46-3)20-16-27)36(43(2)37(45)28-9-6-5-7-10-28)44-23-21-31(22-24-44)40-38-41-34-12-8-11-29(35(34)42-38)25-26-13-17-30(39)18-14-26/h5-20,31,33,36H,4,21-25H2,1-3H3,(H2,40,41,42) |
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| InChIKey | JQNPZCXUOAXQSH-UHFFFAOYSA-N |
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| XLogP | 7.47 |
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| TPSA | 73.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.79 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide (CID 67590494) is N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide is CCC(c1ccc(OC)cc1)C(N1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)N(C)C(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The InChIKey is JQNPZCXUOAXQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN5O2/c1-4-33(27-15-19-32(46-3)20-16-27)36(43(2)37(45)28-9-6-5-7-10-28)44-23-21-31(22-24-44)40-38-41-34-12-8-11-29(35(34)42-38)25-26-13-17-30(39)18-14-26/h5-20,31,33,36H,4,21-25H2,1-3H3,(H2,40,41,42).
What are the key properties of N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide has a molecular weight of 619.79 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 67590494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).