About N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 118911733) has the molecular formula C28H21F4N7O
and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
Molecular Properties
| Compound Name | N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide |
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| PubChem CID | 118911733 |
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| Molecular Formula | C28H21F4N7O |
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| Molecular Weight | 547.52 g/mol |
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| Exact Mass | 547.17 |
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| IUPAC Name | N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide |
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| SMILES | Cc1ccc(C(=O)Nc2cc(-n3cnc(CF)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1 |
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| InChI | InChI=1S/C28H21F4N7O/c1-17-4-5-18(9-25(17)38-27-34-8-6-24(37-27)19-3-2-7-33-14-19)26(40)36-21-10-20(28(30,31)32)11-23(12-21)39-15-22(13-29)35-16-39/h2-12,14-16H,13H2,1H3,(H,36,40)(H,34,37,38) |
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| InChIKey | NDGLCDNAOHJARS-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 97.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 547.52 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 118911733) is N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(CF)c3)cc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is NDGLCDNAOHJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N7O/c1-17-4-5-18(9-25(17)38-27-34-8-6-24(37-27)19-3-2-7-33-14-19)26(40)36-21-10-20(28(30,31)32)11-23(12-21)39-15-22(13-29)35-16-39/h2-12,14-16H,13H2,1H3,(H,36,40)(H,34,37,38).
What are the key properties of N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 547.52 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(fluoromethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 118911733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).