About N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (PubChem CID 77108321) has the molecular formula C32H32F3N5O4
and a molecular weight of 607.63 g/mol. Its IUPAC name is N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide |
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| PubChem CID | 77108321 |
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| Molecular Formula | C32H32F3N5O4 |
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| Molecular Weight | 607.63 g/mol |
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| Exact Mass | 607.24 |
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| IUPAC Name | N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide |
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| SMILES | Cc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1 |
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| InChI | InChI=1S/C32H32F3N5O4/c1-21-3-10-27(43-18-15-40-13-16-42-17-14-40)19-28(21)38-30(41)24-4-8-25(9-5-24)37-31-36-20-22(2)29(39-31)23-6-11-26(12-7-23)44-32(33,34)35/h3-12,19-20H,13-18H2,1-2H3,(H,38,41)(H,36,37,39) |
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| InChIKey | QIOBIFGGAWJNHY-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 97.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.63 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide (CID 77108321) is N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is Cc1ccc(OCCN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is QIOBIFGGAWJNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O4/c1-21-3-10-27(43-18-15-40-13-16-42-17-14-40)19-28(21)38-30(41)24-4-8-25(9-5-24)37-31-36-20-22(2)29(39-31)23-6-11-26(12-7-23)44-32(33,34)35/h3-12,19-20H,13-18H2,1-2H3,(H,38,41)(H,36,37,39).
What are the key properties of N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 607.63 g/mol, XLogP of 6.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 77108321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).