About 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid
4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 69326212) has the molecular formula C31H30F5N3O3
and a molecular weight of 587.59 g/mol. Its IUPAC name is 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid |
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| PubChem CID | 69326212 |
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| Molecular Formula | C31H30F5N3O3 |
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| Molecular Weight | 587.59 g/mol |
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| Exact Mass | 587.22 |
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| IUPAC Name | 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid |
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| SMILES | CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(=O)O)cc1)c1cccc(OC(F)F)c1 |
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| InChI | InChI=1S/C31H30F5N3O3/c1-2-3-16-39-26(27(31(34,35)36)38-28(39)21-8-5-4-6-9-21)18-25(23-10-7-11-24(17-23)42-30(32)33)37-19-20-12-14-22(15-13-20)29(40)41/h4-15,17,25,30,37H,2-3,16,18-19H2,1H3,(H,40,41) |
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| InChIKey | HJSAHOLKRXAPOU-UHFFFAOYSA-N |
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| XLogP | 7.74 |
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| TPSA | 76.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 587.59 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid (CID 69326212) is 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(=O)O)cc1)c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is HJSAHOLKRXAPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5N3O3/c1-2-3-16-39-26(27(31(34,35)36)38-28(39)21-8-5-4-6-9-21)18-25(23-10-7-11-24(17-23)42-30(32)33)37-19-20-12-14-22(15-13-20)29(40)41/h4-15,17,25,30,37H,2-3,16,18-19H2,1H3,(H,40,41).
What are the key properties of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid?
4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 587.59 g/mol, XLogP of 7.74, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[3-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 69326212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).