About 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11598947) has the molecular formula C28H28F3N3O4
and a molecular weight of 527.54 g/mol. Its IUPAC name is 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid |
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| PubChem CID | 11598947 |
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| Molecular Formula | C28H28F3N3O4 |
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| Molecular Weight | 527.54 g/mol |
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| Exact Mass | 527.20 |
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| IUPAC Name | 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid |
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| SMILES | Cc1cc(C(C)C(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O |
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| InChI | InChI=1S/C28H28F3N3O4/c1-15-13-19(9-12-22(15)38-27(3,4)26(36)37)16(2)25(35)33-21-14-32-24(34-23(21)17-5-6-17)18-7-10-20(11-8-18)28(29,30)31/h7-14,16-17H,5-6H2,1-4H3,(H,33,35)(H,36,37) |
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| InChIKey | VCGGUFJWUDYAPF-UHFFFAOYSA-N |
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| XLogP | 6.33 |
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| TPSA | 101.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.54 |
| LogP ≤ 5 | 6.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11598947) is 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(C(C)C(=O)Nc2cnc(-c3ccc(C(F)(F)F)cc3)nc2C2CC2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is VCGGUFJWUDYAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-15-13-19(9-12-22(15)38-27(3,4)26(36)37)16(2)25(35)33-21-14-32-24(34-23(21)17-5-6-17)18-7-10-20(11-8-18)28(29,30)31/h7-14,16-17H,5-6H2,1-4H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 527.54 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[4-cyclopropyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]-1-oxopropan-2-yl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11598947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).