About 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide
4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide (PubChem CID 69326471) has the molecular formula C31H31F5N4O2
and a molecular weight of 586.61 g/mol. Its IUPAC name is 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide.
Molecular Properties
| Compound Name | 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide |
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| PubChem CID | 69326471 |
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| Molecular Formula | C31H31F5N4O2 |
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| Molecular Weight | 586.61 g/mol |
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| Exact Mass | 586.24 |
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| IUPAC Name | 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide |
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| SMILES | CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(N)=O)cc1)c1ccc(OC(F)F)cc1 |
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| InChI | InChI=1S/C31H31F5N4O2/c1-2-3-17-40-26(27(31(34,35)36)39-29(40)23-7-5-4-6-8-23)18-25(21-13-15-24(16-14-21)42-30(32)33)38-19-20-9-11-22(12-10-20)28(37)41/h4-16,25,30,38H,2-3,17-19H2,1H3,(H2,37,41) |
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| InChIKey | VARDKHNPUUPUFN-UHFFFAOYSA-N |
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| XLogP | 7.14 |
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| TPSA | 82.17 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 | 586.61 |
| LogP ≤ 5 | 7.14 |
| 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-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide (CID 69326471) is 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CC(NCc1ccc(C(N)=O)cc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide?
The InChIKey is VARDKHNPUUPUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N4O2/c1-2-3-17-40-26(27(31(34,35)36)39-29(40)23-7-5-4-6-8-23)18-25(21-13-15-24(16-14-21)42-30(32)33)38-19-20-9-11-22(12-10-20)28(37)41/h4-16,25,30,38H,2-3,17-19H2,1H3,(H2,37,41).
What are the key properties of 4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide?
4-[[[2-[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]-1-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide has a molecular weight of 586.61 g/mol, XLogP of 7.14, 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-[4-(difluoromethoxy)phenyl]ethyl]amino]methyl]benzamide is sourced from PubChem (CID 69326471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).