About N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455708) has the molecular formula C25H22Cl2FN5O2
and a molecular weight of 514.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide |
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| PubChem CID | 146455708 |
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| Molecular Formula | C25H22Cl2FN5O2 |
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| Molecular Weight | 514.39 g/mol |
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| Exact Mass | 513.11 |
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| IUPAC Name | N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide |
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| SMILES | [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(-c2cc(OC)ncc2F)c1 |
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| InChI | InChI=1S/C25H22Cl2FN5O2/c1-32-5-6-33(25(32)29)14-16-7-17(19-11-23(35-2)30-13-22(19)28)10-18(8-16)24(34)31-12-15-3-4-20(26)21(27)9-15/h3-11,13,29H,12,14H2,1-2H3,(H,31,34)/b29-25+ |
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| InChIKey | RKKFZAOPNHOZNW-XLVZBRSZSA-N |
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| XLogP | 4.80 |
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| TPSA | 84.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.39 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455708) is N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(-c2cc(OC)ncc2F)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is RKKFZAOPNHOZNW-XLVZBRSZSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O2/c1-32-5-6-33(25(32)29)14-16-7-17(19-11-23(35-2)30-13-22(19)28)10-18(8-16)24(34)31-12-15-3-4-20(26)21(27)9-15/h3-11,13,29H,12,14H2,1-2H3,(H,31,34)/b29-25+.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 514.39 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(5-fluoro-2-methoxy-4-pyridinyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).