About N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine
N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine (PubChem CID 130361450) has the molecular formula C30H28BrFN4
and a molecular weight of 543.48 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine.
Molecular Properties
| Compound Name | N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine |
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| PubChem CID | 130361450 |
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| Molecular Formula | C30H28BrFN4 |
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| Molecular Weight | 543.48 g/mol |
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| Exact Mass | 542.15 |
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| IUPAC Name | N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine |
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| SMILES | Cc1ccc(CCn2c(-c3cc(Br)ccn3)nc3ccc(CN(C)Cc4ccc(F)cc4)cc32)cc1 |
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| InChI | InChI=1S/C30H28BrFN4/c1-21-3-5-22(6-4-21)14-16-36-29-17-24(20-35(2)19-23-7-10-26(32)11-8-23)9-12-27(29)34-30(36)28-18-25(31)13-15-33-28/h3-13,15,17-18H,14,16,19-20H2,1-2H3 |
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| InChIKey | LEHBSSPMNDVHLS-UHFFFAOYSA-N |
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| XLogP | 7.18 |
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| TPSA | 33.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.48 |
| LogP ≤ 5 | 7.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine?
The IUPAC name of N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine (CID 130361450) is N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine is Cc1ccc(CCn2c(-c3cc(Br)ccn3)nc3ccc(CN(C)Cc4ccc(F)cc4)cc32)cc1.
What is the InChIKey of N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine?
The InChIKey is LEHBSSPMNDVHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrFN4/c1-21-3-5-22(6-4-21)14-16-36-29-17-24(20-35(2)19-23-7-10-26(32)11-8-23)9-12-27(29)34-30(36)28-18-25(31)13-15-33-28/h3-13,15,17-18H,14,16,19-20H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine?
N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine has a molecular weight of 543.48 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-pyridinyl)-3-[2-(4-methylphenyl)ethyl]benzimidazol-5-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 130361450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).