About 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid
3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid (PubChem CID 90007906) has the molecular formula C26H25F3N4O4
and a molecular weight of 514.50 g/mol. Its IUPAC name is 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid |
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| PubChem CID | 90007906 |
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| Molecular Formula | C26H25F3N4O4 |
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| Molecular Weight | 514.50 g/mol |
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| Exact Mass | 514.18 |
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| IUPAC Name | 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid |
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| SMILES | COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)O)C3)cc2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C26H25F3N4O4/c1-37-23(34)12-18-5-3-2-4-16(18)8-11-22-21(26(27,28)29)13-30-24(32-22)31-20-9-6-17(7-10-20)19-14-33(15-19)25(35)36/h2-7,9-10,13,19H,8,11-12,14-15H2,1H3,(H,35,36)(H,30,31,32) |
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| InChIKey | VXJSURTVWMDTCD-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 104.65 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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.50 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid (CID 90007906) is 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid is COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CN(C(=O)O)C3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid?
The InChIKey is VXJSURTVWMDTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-37-23(34)12-18-5-3-2-4-16(18)8-11-22-21(26(27,28)29)13-30-24(32-22)31-20-9-6-17(7-10-20)19-14-33(15-19)25(35)36/h2-7,9-10,13,19H,8,11-12,14-15H2,1H3,(H,35,36)(H,30,31,32).
What are the key properties of 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid?
3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid has a molecular weight of 514.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 90007906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).