About N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (PubChem CID 67589467) has the molecular formula C37H39ClFN5O
and a molecular weight of 624.20 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
Molecular Properties
| Compound Name | N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide |
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| PubChem CID | 67589467 |
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| Molecular Formula | C37H39ClFN5O |
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| Molecular Weight | 624.20 g/mol |
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| Exact Mass | 623.28 |
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| IUPAC Name | N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide |
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| SMILES | CN(CC(CCN1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)c1cccc(Cl)c1)C(=O)c1ccccc1 |
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| InChI | InChI=1S/C37H39ClFN5O/c1-43(36(45)27-7-3-2-4-8-27)25-30(28-9-5-11-31(38)24-28)17-20-44-21-18-33(19-22-44)40-37-41-34-12-6-10-29(35(34)42-37)23-26-13-15-32(39)16-14-26/h2-16,24,30,33H,17-23,25H2,1H3,(H2,40,41,42) |
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| InChIKey | MMBMANOEFYMQFK-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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| TPSA | 64.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.20 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide (CID 67589467) is N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is CN(CC(CCN1CCC(Nc2nc3c(Cc4ccc(F)cc4)cccc3[nH]2)CC1)c1cccc(Cl)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
The InChIKey is MMBMANOEFYMQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN5O/c1-43(36(45)27-7-3-2-4-8-27)25-30(28-9-5-11-31(38)24-28)17-20-44-21-18-33(19-22-44)40-37-41-34-12-6-10-29(35(34)42-37)23-26-13-15-32(39)16-14-26/h2-16,24,30,33H,17-23,25H2,1H3,(H2,40,41,42).
What are the key properties of N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide?
N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide has a molecular weight of 624.20 g/mol, XLogP of 7.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4-[4-[[4-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide is sourced from PubChem (CID 67589467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).