About N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide (PubChem CID 67590491) has the molecular formula C38H42FN5O2
and a molecular weight of 619.79 g/mol. Its IUPAC name is N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | N-[4-[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 | 67590491 |
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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-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide |
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| SMILES | COc1ccc(C(CCN2CCC(Nc3nc4c(Cc5ccc(F)cc5)cccc4[nH]3)CC2)CN(C)C(=O)c2ccccc2)cc1 |
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| InChI | InChI=1S/C38H42FN5O2/c1-43(37(45)29-7-4-3-5-8-29)26-31(28-13-17-34(46-2)18-14-28)19-22-44-23-20-33(21-24-44)40-38-41-35-10-6-9-30(36(35)42-38)25-27-11-15-32(39)16-12-27/h3-18,31,33H,19-26H2,1-2H3,(H2,40,41,42) |
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| InChIKey | VBWGYMLDSYRYHE-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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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 | 12 |
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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 | 7.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide (CID 67590491) is N-[4-[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-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide is COc1ccc(C(CCN2CCC(Nc3nc4c(Cc5ccc(F)cc5)cccc4[nH]3)CC2)CN(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The InChIKey is VBWGYMLDSYRYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN5O2/c1-43(37(45)29-7-4-3-5-8-29)26-31(28-13-17-34(46-2)18-14-28)19-22-44-23-20-33(21-24-44)40-38-41-35-10-6-9-30(36(35)42-38)25-27-11-15-32(39)16-12-27/h3-18,31,33H,19-26H2,1-2H3,(H2,40,41,42).
What are the key properties of N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
N-[4-[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 7.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 67590491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).