About 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601830) has the molecular formula C35H32F3N3O7
and a molecular weight of 663.65 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid |
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| PubChem CID | 20601830 |
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| Molecular Formula | C35H32F3N3O7 |
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| Molecular Weight | 663.65 g/mol |
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| Exact Mass | 663.22 |
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| IUPAC Name | 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid |
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| SMILES | O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Nc4ccccc4OC(F)(F)F)CC3)cc2)cc1)Nc1ccccc1C(=O)O |
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| InChI | InChI=1S/C35H32F3N3O7/c36-35(37,38)48-31-8-4-3-7-30(31)41-34(45)39-23-11-15-25(16-12-23)47-27-19-17-26(18-20-27)46-24-13-9-22(10-14-24)21-32(42)40-29-6-2-1-5-28(29)33(43)44/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,40,42)(H,43,44)(H2,39,41,45) |
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| InChIKey | WKRQIDQTWIJMLY-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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| TPSA | 135.22 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.65 |
| LogP ≤ 5 | 7.77 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601830) is 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)Nc4ccccc4OC(F)(F)F)CC3)cc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is WKRQIDQTWIJMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N3O7/c36-35(37,38)48-31-8-4-3-7-30(31)41-34(45)39-23-11-15-25(16-12-23)47-27-19-17-26(18-20-27)46-24-13-9-22(10-14-24)21-32(42)40-29-6-2-1-5-28(29)33(43)44/h1-10,13-14,17-20,23,25H,11-12,15-16,21H2,(H,40,42)(H,43,44)(H2,39,41,45).
What are the key properties of 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 663.65 g/mol, XLogP of 7.77, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).