About 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid
5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 21062927) has the molecular formula C27H27F4N3O5
and a molecular weight of 549.52 g/mol. Its IUPAC name is 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid.
Molecular Properties
| Compound Name | 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid |
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| PubChem CID | 21062927 |
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| Molecular Formula | C27H27F4N3O5 |
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| Molecular Weight | 549.52 g/mol |
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| Exact Mass | 549.19 |
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| IUPAC Name | 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid |
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| SMILES | O=C(Cn1nc(C(=O)O)cc1OCc1cc(C(F)(F)F)ccc1F)NC1CCCCC1OCc1ccccc1 |
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| InChI | InChI=1S/C27H27F4N3O5/c28-20-11-10-19(27(29,30)31)12-18(20)16-39-25-13-22(26(36)37)33-34(25)14-24(35)32-21-8-4-5-9-23(21)38-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21,23H,4-5,8-9,14-16H2,(H,32,35)(H,36,37) |
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| InChIKey | BENLOSRQCVULNJ-UHFFFAOYSA-N |
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| XLogP | 4.96 |
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| TPSA | 102.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.52 |
| LogP ≤ 5 | 4.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid (CID 21062927) is 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid is O=C(Cn1nc(C(=O)O)cc1OCc1cc(C(F)(F)F)ccc1F)NC1CCCCC1OCc1ccccc1.
What is the InChIKey of 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is BENLOSRQCVULNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N3O5/c28-20-11-10-19(27(29,30)31)12-18(20)16-39-25-13-22(26(36)37)33-34(25)14-24(35)32-21-8-4-5-9-23(21)38-15-17-6-2-1-3-7-17/h1-3,6-7,10-13,21,23H,4-5,8-9,14-16H2,(H,32,35)(H,36,37).
What are the key properties of 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid?
5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 549.52 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]-1-[2-oxo-2-[(2-phenylmethoxycyclohexyl)amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 21062927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).