About 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122634079) has the molecular formula C40H35F3N2O6
and a molecular weight of 696.72 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid |
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| PubChem CID | 122634079 |
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| Molecular Formula | C40H35F3N2O6 |
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| Molecular Weight | 696.72 g/mol |
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| Exact Mass | 696.24 |
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| IUPAC Name | 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid |
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| SMILES | O=C(Nc1cc(CCN2CCOCC2)c(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc1C(=O)O)c1ccc(Oc2ccccc2)cc1 |
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| InChI | InChI=1S/C40H35F3N2O6/c41-40(42,43)31-5-4-8-34(24-31)50-26-27-9-11-28(12-10-27)35-25-36(39(47)48)37(23-30(35)17-18-45-19-21-49-22-20-45)44-38(46)29-13-15-33(16-14-29)51-32-6-2-1-3-7-32/h1-16,23-25H,17-22,26H2,(H,44,46)(H,47,48) |
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| InChIKey | YOFKVGXIDYGTDO-UHFFFAOYSA-N |
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| XLogP | 8.57 |
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| TPSA | 97.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 696.72 |
| LogP ≤ 5 | 8.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122634079) is 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is O=C(Nc1cc(CCN2CCOCC2)c(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc1C(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is YOFKVGXIDYGTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N2O6/c41-40(42,43)31-5-4-8-34(24-31)50-26-27-9-11-28(12-10-27)35-25-36(39(47)48)37(23-30(35)17-18-45-19-21-49-22-20-45)44-38(46)29-13-15-33(16-14-29)51-32-6-2-1-3-7-32/h1-16,23-25H,17-22,26H2,(H,44,46)(H,47,48).
What are the key properties of 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 696.72 g/mol, XLogP of 8.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122634079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).