About 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid
4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (PubChem CID 122634078) has the molecular formula C41H37F3N2O6
and a molecular weight of 710.75 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid |
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| PubChem CID | 122634078 |
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| Molecular Formula | C41H37F3N2O6 |
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| Molecular Weight | 710.75 g/mol |
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| Exact Mass | 710.26 |
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| IUPAC Name | 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid |
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| SMILES | O=C(Nc1cc(CCCN2CCOCC2)c(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc1C(=O)O)c1ccc(Oc2ccccc2)cc1 |
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| InChI | InChI=1S/C41H37F3N2O6/c42-41(43,44)32-7-4-10-35(25-32)51-27-28-11-13-29(14-12-28)36-26-37(40(48)49)38(24-31(36)6-5-19-46-20-22-50-23-21-46)45-39(47)30-15-17-34(18-16-30)52-33-8-2-1-3-9-33/h1-4,7-18,24-26H,5-6,19-23,27H2,(H,45,47)(H,48,49) |
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| InChIKey | ZGHRQKVBNRMSKD-UHFFFAOYSA-N |
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| XLogP | 8.96 |
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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 | 13 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 710.75 |
| LogP ≤ 5 | 8.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid (CID 122634078) is 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is O=C(Nc1cc(CCCN2CCOCC2)c(-c2ccc(COc3cccc(C(F)(F)F)c3)cc2)cc1C(=O)O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is ZGHRQKVBNRMSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3N2O6/c42-41(43,44)32-7-4-10-35(25-32)51-27-28-11-13-29(14-12-28)36-26-37(40(48)49)38(24-31(36)6-5-19-46-20-22-50-23-21-46)45-39(47)30-15-17-34(18-16-30)52-33-8-2-1-3-9-33/h1-4,7-18,24-26H,5-6,19-23,27H2,(H,45,47)(H,48,49).
What are the key properties of 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid?
4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 710.75 g/mol, XLogP of 8.96, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylpropyl)-2-[(4-phenoxybenzoyl)amino]-5-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 122634078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).