About 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 89284663) has the molecular formula C39H40F3N3O8
and a molecular weight of 735.76 g/mol. Its IUPAC name is 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid |
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| PubChem CID | 89284663 |
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| Molecular Formula | C39H40F3N3O8 |
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| Molecular Weight | 735.76 g/mol |
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| Exact Mass | 735.28 |
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| IUPAC Name | 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid |
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| SMILES | CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)cn1 |
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| InChI | InChI=1S/C39H40F3N3O8/c1-3-4-5-6-7-20-52-35-19-13-29(23-43-35)38(50)53-31-16-8-26(9-17-31)24-45(25-36(47)48)37(49)27-10-14-30(15-11-27)44-34(46)21-28-12-18-32(51-2)22-33(28)39(40,41)42/h8-19,22-23H,3-7,20-21,24-25H2,1-2H3,(H,44,46)(H,47,48) |
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| InChIKey | FVYMDWKDWDCVPY-UHFFFAOYSA-N |
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| XLogP | 7.59 |
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| TPSA | 144.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 735.76 |
| LogP ≤ 5 | 7.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 89284663) is 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(OC)cc4C(F)(F)F)cc3)cc2)cn1.
What is the InChIKey of 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is FVYMDWKDWDCVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N3O8/c1-3-4-5-6-7-20-52-35-19-13-29(23-43-35)38(50)53-31-16-8-26(9-17-31)24-45(25-36(47)48)37(49)27-10-14-30(15-11-27)44-34(46)21-28-12-18-32(51-2)22-33(28)39(40,41)42/h8-19,22-23H,3-7,20-21,24-25H2,1-2H3,(H,44,46)(H,47,48).
What are the key properties of 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 735.76 g/mol, XLogP of 7.59, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-heptoxypyridine-3-carbonyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 89284663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).