About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566784) has the molecular formula C26H18Cl2F3N3O4
and a molecular weight of 564.35 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid |
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| PubChem CID | 146566784 |
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| Molecular Formula | C26H18Cl2F3N3O4 |
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| Molecular Weight | 564.35 g/mol |
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| Exact Mass | 563.06 |
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| IUPAC Name | (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid |
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| SMILES | COc1ccc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)c3cccnc23)n1 |
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| InChI | InChI=1S/C26H18Cl2F3N3O4/c1-38-20-10-9-16(26(29,30)31)23(34-20)15-8-7-13(14-4-3-11-32-22(14)15)12-19(25(36)37)33-24(35)21-17(27)5-2-6-18(21)28/h2-11,19H,12H2,1H3,(H,33,35)(H,36,37)/t19-/m0/s1 |
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| InChIKey | QSOKRMJPDHVCPY-IBGZPJMESA-N |
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| XLogP | 6.06 |
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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 | 7 |
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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 | 564.35 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566784) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is COc1ccc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)c3cccnc23)n1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is QSOKRMJPDHVCPY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H18Cl2F3N3O4/c1-38-20-10-9-16(26(29,30)31)23(34-20)15-8-7-13(14-4-3-11-32-22(14)15)12-19(25(36)37)33-24(35)21-17(27)5-2-6-18(21)28/h2-11,19H,12H2,1H3,(H,33,35)(H,36,37)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 564.35 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[8-[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).