About methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate (PubChem CID 69267403) has the molecular formula C32H23F3N4O4
and a molecular weight of 584.55 g/mol. Its IUPAC name is methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate.
Molecular Properties
| Compound Name | methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate |
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| PubChem CID | 69267403 |
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| Molecular Formula | C32H23F3N4O4 |
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| Molecular Weight | 584.55 g/mol |
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| Exact Mass | 584.17 |
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| IUPAC Name | methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate |
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| SMILES | COC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1 |
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| InChI | InChI=1S/C32H23F3N4O4/c1-43-31(42)28(26-8-4-5-17-36-26)39-29(40)21-11-15-25-20(18-21)12-16-27(37-25)38-30(41)24-7-3-2-6-23(24)19-9-13-22(14-10-19)32(33,34)35/h2-18,28H,1H3,(H,39,40)(H,37,38,41)/t28-/m0/s1 |
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| InChIKey | PXDMYLHTKQBULV-NDEPHWFRSA-N |
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| XLogP | 6.21 |
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| TPSA | 110.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 584.55 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The IUPAC name of methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate (CID 69267403) is methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate is COC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccn1.
What is the InChIKey of methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
The InChIKey is PXDMYLHTKQBULV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H23F3N4O4/c1-43-31(42)28(26-8-4-5-17-36-26)39-29(40)21-11-15-25-20(18-21)12-16-27(37-25)38-30(41)24-7-3-2-6-23(24)19-9-13-22(14-10-19)32(33,34)35/h2-18,28H,1H3,(H,39,40)(H,37,38,41)/t28-/m0/s1.
What are the key properties of methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate?
methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate has a molecular weight of 584.55 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-pyridin-2-yl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate is sourced from PubChem (CID 69267403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).