About 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601831) has the molecular formula C35H31F3N2O6
and a molecular weight of 632.64 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid |
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| PubChem CID | 20601831 |
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| Molecular Formula | C35H31F3N2O6 |
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| Molecular Weight | 632.64 g/mol |
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| Exact Mass | 632.21 |
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| IUPAC Name | 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid |
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| SMILES | O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccccc4C(F)(F)F)CC3)cc2)cc1)Nc1ccccc1C(=O)O |
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| InChI | InChI=1S/C35H31F3N2O6/c36-35(37,38)30-7-3-1-5-28(30)33(42)39-23-11-15-25(16-12-23)46-27-19-17-26(18-20-27)45-24-13-9-22(10-14-24)21-32(41)40-31-8-4-2-6-29(31)34(43)44/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,39,42)(H,40,41)(H,43,44) |
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| InChIKey | KOPJTUQHMIVXQM-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 113.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.64 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601831) is 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccccc4C(F)(F)F)CC3)cc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is KOPJTUQHMIVXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N2O6/c36-35(37,38)30-7-3-1-5-28(30)33(42)39-23-11-15-25(16-12-23)46-27-19-17-26(18-20-27)45-24-13-9-22(10-14-24)21-32(41)40-31-8-4-2-6-29(31)34(43)44/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,39,42)(H,40,41)(H,43,44).
What are the key properties of 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 632.64 g/mol, XLogP of 7.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-[[2-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).