About N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine
N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine (PubChem CID 59323039) has the molecular formula C26H26F2N4
and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine.
Molecular Properties
| Compound Name | N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine |
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| PubChem CID | 59323039 |
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| Molecular Formula | C26H26F2N4 |
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| Molecular Weight | 432.52 g/mol |
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| Exact Mass | 432.21 |
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| IUPAC Name | N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine |
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| SMILES | Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc3nc[nH]c3c2)cc1 |
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| InChI | InChI=1S/C26H26F2N4/c27-22-5-1-18(2-6-22)11-24-14-21-13-23(28)7-4-20(21)16-32(24)10-9-29-15-19-3-8-25-26(12-19)31-17-30-25/h1-8,12-13,17,24,29H,9-11,14-16H2,(H,30,31) |
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| InChIKey | VRHDWEWAHDAPTI-UHFFFAOYSA-N |
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| XLogP | 4.60 |
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| TPSA | 43.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 432.52 |
| LogP ≤ 5 | 4.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?
The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine (CID 59323039) is N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine.
What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?
The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNCc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?
The InChIKey is VRHDWEWAHDAPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4/c27-22-5-1-18(2-6-22)11-24-14-21-13-23(28)7-4-20(21)16-32(24)10-9-29-15-19-3-8-25-26(12-19)31-17-30-25/h1-8,12-13,17,24,29H,9-11,14-16H2,(H,30,31).
What are the key properties of N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine?
N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine has a molecular weight of 432.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-ylmethyl)-2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanamine is sourced from PubChem (CID 59323039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).