About N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 127028642) has the molecular formula C29H25F6N5O2
and a molecular weight of 589.54 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide |
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| PubChem CID | 127028642 |
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| Molecular Formula | C29H25F6N5O2 |
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| Molecular Weight | 589.54 g/mol |
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| Exact Mass | 589.19 |
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| IUPAC Name | N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide |
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| SMILES | Cc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n2)cc1 |
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| InChI | InChI=1S/C29H25F6N5O2/c1-17-4-5-18(16-40(2)3)14-24(17)38-26(41)19-6-9-21(10-7-19)37-27-36-13-12-23(39-27)20-8-11-25(42-29(33,34)35)22(15-20)28(30,31)32/h4-15H,16H2,1-3H3,(H,38,41)(H,36,37,39) |
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| InChIKey | QRHVNUCXJWWSKV-UHFFFAOYSA-N |
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| XLogP | 7.43 |
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| TPSA | 79.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.54 |
| LogP ≤ 5 | 7.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide (CID 127028642) is N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN(C)C)cc1NC(=O)c1ccc(Nc2nccc(-c3ccc(OC(F)(F)F)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is QRHVNUCXJWWSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6N5O2/c1-17-4-5-18(16-40(2)3)14-24(17)38-26(41)19-6-9-21(10-7-19)37-27-36-13-12-23(39-27)20-8-11-25(42-29(33,34)35)22(15-20)28(30,31)32/h4-15H,16H2,1-3H3,(H,38,41)(H,36,37,39).
What are the key properties of N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 589.54 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127028642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).