About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (PubChem CID 146614420) has the molecular formula C27H18F6N2O4
and a molecular weight of 548.44 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid |
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| PubChem CID | 146614420 |
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| Molecular Formula | C27H18F6N2O4 |
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| Molecular Weight | 548.44 g/mol |
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| Exact Mass | 548.12 |
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| IUPAC Name | (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid |
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| SMILES | COc1cc(F)c(C(F)(F)F)cc1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12 |
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| InChI | InChI=1S/C27H18F6N2O4/c1-39-22-12-20(30)17(27(31,32)33)11-16(22)15-8-7-13(14-4-3-9-34-24(14)15)10-21(26(37)38)35-25(36)23-18(28)5-2-6-19(23)29/h2-9,11-12,21H,10H2,1H3,(H,35,36)(H,37,38)/t21-/m0/s1 |
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| InChIKey | GIIQZVOFFBXPQG-NRFANRHFSA-N |
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| XLogP | 5.77 |
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| TPSA | 88.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.44 |
| LogP ≤ 5 | 5.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid (CID 146614420) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is COc1cc(F)c(C(F)(F)F)cc1-c1ccc(C[C@H](NC(=O)c2c(F)cccc2F)C(=O)O)c2cccnc12.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
The InChIKey is GIIQZVOFFBXPQG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H18F6N2O4/c1-39-22-12-20(30)17(27(31,32)33)11-16(22)15-8-7-13(14-4-3-9-34-24(14)15)10-21(26(37)38)35-25(36)23-18(28)5-2-6-19(23)29/h2-9,11-12,21H,10H2,1H3,(H,35,36)(H,37,38)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid has a molecular weight of 548.44 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).