About N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine (PubChem CID 86298799) has the molecular formula C29H27ClFN5
and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine.
Molecular Properties
| Compound Name | N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine |
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| PubChem CID | 86298799 |
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| Molecular Formula | C29H27ClFN5 |
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| Molecular Weight | 500.02 g/mol |
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| Exact Mass | 499.19 |
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| IUPAC Name | N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine |
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| SMILES | CN(CCCNc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1ccccc1 |
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| InChI | InChI=1S/C29H27ClFN5/c1-35(24-9-3-2-4-10-24)14-6-13-32-29-17-25(26(30)18-33-29)22-11-12-27-28(16-22)36(20-34-27)19-21-7-5-8-23(31)15-21/h2-5,7-12,15-18,20H,6,13-14,19H2,1H3,(H,32,33) |
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| InChIKey | XFEVLIYGFMIONF-UHFFFAOYSA-N |
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| XLogP | 6.88 |
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| TPSA | 45.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 500.02 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 1 |
| 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-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine (CID 86298799) is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine is CN(CCCNc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1)c1ccccc1.
What is the InChIKey of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine?
The InChIKey is XFEVLIYGFMIONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5/c1-35(24-9-3-2-4-10-24)14-6-13-32-29-17-25(26(30)18-33-29)22-11-12-27-28(16-22)36(20-34-27)19-21-7-5-8-23(31)15-21/h2-5,7-12,15-18,20H,6,13-14,19H2,1H3,(H,32,33).
What are the key properties of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine?
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine has a molecular weight of 500.02 g/mol, XLogP of 6.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-N'-methyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 86298799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).