About N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide
N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 11526824) has the molecular formula C31H34F3N5O
and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide |
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| PubChem CID | 11526824 |
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| Molecular Formula | C31H34F3N5O |
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| Molecular Weight | 549.64 g/mol |
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| Exact Mass | 549.27 |
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| IUPAC Name | N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide |
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| SMILES | CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(C(F)(F)F)c3)CC2)c1 |
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| InChI | InChI=1S/C31H34F3N5O/c1-22(40)36-27-10-5-8-25(20-27)24-13-17-38(18-14-24)16-6-15-35-30-37-28-11-2-3-12-29(28)39(30)21-23-7-4-9-26(19-23)31(32,33)34/h2-5,7-12,19-20,24H,6,13-18,21H2,1H3,(H,35,37)(H,36,40) |
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| InChIKey | CVUWFBADXYHFKM-UHFFFAOYSA-N |
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| XLogP | 6.74 |
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| TPSA | 62.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.64 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide (CID 11526824) is N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCNc3nc4ccccc4n3Cc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
The InChIKey is CVUWFBADXYHFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O/c1-22(40)36-27-10-5-8-25(20-27)24-13-17-38(18-14-24)16-6-15-35-30-37-28-11-2-3-12-29(28)39(30)21-23-7-4-9-26(19-23)31(32,33)34/h2-5,7-12,19-20,24H,6,13-18,21H2,1H3,(H,35,37)(H,36,40).
What are the key properties of N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide?
N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 549.64 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[3-[[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 11526824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).