About methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate
methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate (PubChem CID 18438212) has the molecular formula C32H32F5N3O3
and a molecular weight of 601.62 g/mol. Its IUPAC name is methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate.
Molecular Properties
| Compound Name | methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate |
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| PubChem CID | 18438212 |
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| Molecular Formula | C32H32F5N3O3 |
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| Molecular Weight | 601.62 g/mol |
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| Exact Mass | 601.24 |
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| IUPAC Name | methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate |
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| SMILES | CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(=O)OC)cc1 |
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| InChI | InChI=1S/C32H32F5N3O3/c1-3-4-18-40-27(28(32(35,36)37)38-29(40)24-8-6-5-7-9-24)21-39(19-22-10-14-25(15-11-22)30(41)42-2)20-23-12-16-26(17-13-23)43-31(33)34/h5-17,31H,3-4,18-21H2,1-2H3 |
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| InChIKey | RTQRYCMBSWSDQP-UHFFFAOYSA-N |
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| XLogP | 7.96 |
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| TPSA | 56.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.62 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate (CID 18438212) is methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate is CCCCn1c(-c2ccccc2)nc(C(F)(F)F)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate?
The InChIKey is RTQRYCMBSWSDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N3O3/c1-3-4-18-40-27(28(32(35,36)37)38-29(40)24-8-6-5-7-9-24)21-39(19-22-10-14-25(15-11-22)30(41)42-2)20-23-12-16-26(17-13-23)43-31(33)34/h5-17,31H,3-4,18-21H2,1-2H3.
What are the key properties of methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate?
methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate has a molecular weight of 601.62 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzoate is sourced from PubChem (CID 18438212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).