About 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122633913) has the molecular formula C39H33F3N2O6
and a molecular weight of 682.70 g/mol. Its IUPAC name is 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid |
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| PubChem CID | 122633913 |
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| Molecular Formula | C39H33F3N2O6 |
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| Molecular Weight | 682.70 g/mol |
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| Exact Mass | 682.23 |
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| IUPAC Name | 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid |
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| SMILES | O=C(Nc1cc(CN2CCOCC2)c(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc1C(=O)O)c1ccc(Oc2ccccc2)cc1 |
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| InChI | InChI=1S/C39H33F3N2O6/c40-39(41,42)30-5-4-8-33(22-30)49-25-26-9-11-27(12-10-26)34-23-35(38(46)47)36(21-29(34)24-44-17-19-48-20-18-44)43-37(45)28-13-15-32(16-14-28)50-31-6-2-1-3-7-31/h1-16,21-23H,17-20,24-25H2,(H,43,45)(H,46,47) |
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| InChIKey | LDJWILONDKLFSV-UHFFFAOYSA-N |
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| XLogP | 8.53 |
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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 | 11 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 682.70 |
| LogP ≤ 5 | 8.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122633913) is 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is O=C(Nc1cc(CN2CCOCC2)c(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc1C(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is LDJWILONDKLFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F3N2O6/c40-39(41,42)30-5-4-8-33(22-30)49-25-26-9-11-27(12-10-26)34-23-35(38(46)47)36(21-29(34)24-44-17-19-48-20-18-44)43-37(45)28-13-15-32(16-14-28)50-31-6-2-1-3-7-31/h1-16,21-23H,17-20,24-25H2,(H,43,45)(H,46,47).
What are the key properties of 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 682.70 g/mol, XLogP of 8.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-4-ylmethyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122633913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).