About 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 129454518) has the molecular formula C28H25F4NO4
and a molecular weight of 515.50 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid |
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| PubChem CID | 129454518 |
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| Molecular Formula | C28H25F4NO4 |
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| Molecular Weight | 515.50 g/mol |
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| Exact Mass | 515.17 |
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| IUPAC Name | 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid |
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| SMILES | C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2O1 |
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| InChI | InChI=1S/C28H25F4NO4/c1-27(14-20-6-2-3-8-23(20)29)15-21-11-18(9-10-24(21)37-27)13-25(34)33(17-26(35)36)16-19-5-4-7-22(12-19)28(30,31)32/h2-12H,13-17H2,1H3,(H,35,36)/t27-/m1/s1 |
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| InChIKey | FCIMBASSXIXHAM-HHHXNRCGSA-N |
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| XLogP | 5.44 |
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| TPSA | 66.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.50 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 129454518) is 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(C(F)(F)F)c3)ccc2O1.
What is the InChIKey of 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is FCIMBASSXIXHAM-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H25F4NO4/c1-27(14-20-6-2-3-8-23(20)29)15-21-11-18(9-10-24(21)37-27)13-25(34)33(17-26(35)36)16-19-5-4-7-22(12-19)28(30,31)32/h2-12H,13-17H2,1H3,(H,35,36)/t27-/m1/s1.
What are the key properties of 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 515.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 129454518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).