About N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine (PubChem CID 18437564) has the molecular formula C36H34F3N3O3
and a molecular weight of 613.68 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine.
Molecular Properties
| Compound Name | N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine |
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| PubChem CID | 18437564 |
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| Molecular Formula | C36H34F3N3O3 |
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| Molecular Weight | 613.68 g/mol |
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| Exact Mass | 613.26 |
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| IUPAC Name | N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine |
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| SMILES | CCCCn1c(-c2ccccc2)nc(-c2ccc(F)cc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)OCO2 |
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| InChI | InChI=1S/C36H34F3N3O3/c1-2-3-19-42-31(34(27-12-14-29(37)15-13-27)40-35(42)28-7-5-4-6-8-28)23-41(21-25-9-16-30(17-10-25)45-36(38)39)22-26-11-18-32-33(20-26)44-24-43-32/h4-18,20,36H,2-3,19,21-24H2,1H3 |
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| InChIKey | DPEICIAFMDONRR-UHFFFAOYSA-N |
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| XLogP | 8.69 |
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| TPSA | 48.75 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 | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 613.68 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine (CID 18437564) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine is CCCCn1c(-c2ccccc2)nc(-c2ccc(F)cc2)c1CN(Cc1ccc(OC(F)F)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
The InChIKey is DPEICIAFMDONRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F3N3O3/c1-2-3-19-42-31(34(27-12-14-29(37)15-13-27)40-35(42)28-7-5-4-6-8-28)23-41(21-25-9-16-30(17-10-25)45-36(38)39)22-26-11-18-32-33(20-26)44-24-43-32/h4-18,20,36H,2-3,19,21-24H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine?
N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine has a molecular weight of 613.68 g/mol, XLogP of 8.69, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-5-(4-fluorophenyl)-2-phenylimidazol-4-yl]methyl]-1-[4-(difluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 18437564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).