About 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone (PubChem CID 18437758) has the molecular formula C32H32F5N3O2
and a molecular weight of 585.62 g/mol. Its IUPAC name is 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone |
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| PubChem CID | 18437758 |
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| Molecular Formula | C32H32F5N3O2 |
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| Molecular Weight | 585.62 g/mol |
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| Exact Mass | 585.24 |
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| IUPAC Name | 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone |
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| SMILES | CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(C)=O)cc1 |
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| InChI | InChI=1S/C32H32F5N3O2/c1-3-4-18-40-28(29(32(35,36)37)38-30(40)26-8-6-5-7-9-26)21-39(19-23-10-14-25(15-11-23)22(2)41)20-24-12-16-27(17-13-24)42-31(33)34/h5-17,31H,3-4,18-21H2,1-2H3 |
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| InChIKey | RWPBRPOJPGUSBC-UHFFFAOYSA-N |
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| XLogP | 8.38 |
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| TPSA | 47.36 Ų |
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| H-Bond Donors | |
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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 | 585.62 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone (CID 18437758) is 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone?
The InChIKey is RWPBRPOJPGUSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N3O2/c1-3-4-18-40-28(29(32(35,36)37)38-30(40)26-8-6-5-7-9-26)21-39(19-23-10-14-25(15-11-23)22(2)41)20-24-12-16-27(17-13-24)42-31(33)34/h5-17,31H,3-4,18-21H2,1-2H3.
What are the key properties of 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone?
1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone has a molecular weight of 585.62 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 18437758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).