3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
C41H47F3N2O5 — CID 145417716
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
SMILESCCC.CCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C38H39F3N2O5.C3H8/c1-5-6-32(26-7-9-29(10-8-26)36(46)42-20-19-33(44)45)35(28-13-17-31(18-14-28)48-38(39,40)41)37(47)43-30-15-11-27(12-16-30)34-24(3)21-23(2)22-25(34)4;1-3-2/h7-18,21-22,32,35H,5-6,19-20H2,1-4H3,(H,42,46)(H,43,47)(H,44,45);3H2,1-2H3/t32-,35?;/m0./s1
InChIKeyPIYQKMYUXVGRHE-KUYQJEFXSA-N
MW704.83 g/mol
LogP10.10
Rot. Bonds13
About 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane (PubChem CID 145417716) has the molecular formula C41H47F3N2O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane.
Molecular Properties
| Compound Name | 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane |
|---|---|
| PubChem CID | 145417716 |
| Molecular Formula | C41H47F3N2O5 |
| Molecular Weight | 704.83 g/mol |
| Exact Mass | 704.34 |
| IUPAC Name | 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane |
| SMILES | CCC.CCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1 |
| InChI | InChI=1S/C38H39F3N2O5.C3H8/c1-5-6-32(26-7-9-29(10-8-26)36(46)42-20-19-33(44)45)35(28-13-17-31(18-14-28)48-38(39,40)41)37(47)43-30-15-11-27(12-16-30)34-24(3)21-23(2)22-25(34)4;1-3-2/h7-18,21-22,32,35H,5-6,19-20H2,1-4H3,(H,42,46)(H,43,47)(H,44,45);3H2,1-2H3/t32-,35?;/m0./s1 |
| InChIKey | PIYQKMYUXVGRHE-KUYQJEFXSA-N |
| XLogP | 10.10 |
| TPSA | 104.73 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 704.83 |
| LogP ≤ 5 | 10.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Frequently Asked Questions
What is the IUPAC name of 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane?
The IUPAC name of 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane (CID 145417716) is 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane.
What is the SMILES notation for 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane?
The canonical SMILES for 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane is CCC.CCC[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)C(C(=O)Nc1ccc(-c2c(C)cc(C)cc2C)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane?
The InChIKey is PIYQKMYUXVGRHE-KUYQJEFXSA-N. The full InChI is InChI=1S/C38H39F3N2O5.C3H8/c1-5-6-32(26-7-9-29(10-8-26)36(46)42-20-19-33(44)45)35(28-13-17-31(18-14-28)48-38(39,40)41)37(47)43-30-15-11-27(12-16-30)34-24(3)21-23(2)22-25(34)4;1-3-2/h7-18,21-22,32,35H,5-6,19-20H2,1-4H3,(H,42,46)(H,43,47)(H,44,45);3H2,1-2H3/t32-,35?;/m0./s1.
What are the key properties of 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane?
3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane has a molecular weight of 704.83 g/mol, XLogP of 10.10, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane is sourced from PubChem (CID 145417716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 145417716 — identifiers, structure, computed properties (public domain)
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