About 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (PubChem CID 90667316) has the molecular formula C34H30F3N3O7
and a molecular weight of 649.62 g/mol. Its IUPAC name is 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid |
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| PubChem CID | 90667316 |
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| Molecular Formula | C34H30F3N3O7 |
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| Molecular Weight | 649.62 g/mol |
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| Exact Mass | 649.20 |
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| IUPAC Name | 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid |
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| SMILES | O=C(O)COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1CCC(=O)OCc1ccccc1 |
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| InChI | InChI=1S/C34H30F3N3O7/c35-34(36,37)27-8-4-5-9-28(27)40-33(45)39-25-13-10-22(11-14-25)18-30(41)38-26-15-16-29(46-21-31(42)43)24(19-26)12-17-32(44)47-20-23-6-2-1-3-7-23/h1-11,13-16,19H,12,17-18,20-21H2,(H,38,41)(H,42,43)(H2,39,40,45) |
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| InChIKey | AGAYLVCDMDLZPH-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 143.06 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 649.62 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (CID 90667316) is 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is O=C(O)COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1CCC(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
The InChIKey is AGAYLVCDMDLZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N3O7/c35-34(36,37)27-8-4-5-9-28(27)40-33(45)39-25-13-10-22(11-14-25)18-30(41)38-26-15-16-29(46-21-31(42)43)24(19-26)12-17-32(44)47-20-23-6-2-1-3-7-23/h1-11,13-16,19H,12,17-18,20-21H2,(H,38,41)(H,42,43)(H2,39,40,45).
What are the key properties of 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?
2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid has a molecular weight of 649.62 g/mol, XLogP of 6.67, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxo-3-phenylmethoxypropyl)-4-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 90667316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).