About 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 176999728) has the molecular formula C25H23F3N2O3
and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid |
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| PubChem CID | 176999728 |
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| Molecular Formula | C25H23F3N2O3 |
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| Molecular Weight | 456.46 g/mol |
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| Exact Mass | 456.17 |
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| IUPAC Name | 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid |
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| SMILES | CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(F)(F)F)c(C#N)c3)ccc21 |
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| InChI | InChI=1S/C25H23F3N2O3/c1-15-18(11-30-12-20(13-30)24(31)32)4-3-17-9-21(5-6-22(15)17)33-14-16-2-7-23(25(26,27)28)19(8-16)10-29/h2,5-9,20H,3-4,11-14H2,1H3,(H,31,32) |
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| InChIKey | LENFQTGNHKSNPF-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 73.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 456.46 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 176999728) is 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(F)(F)F)c(C#N)c3)ccc21.
What is the InChIKey of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LENFQTGNHKSNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-15-18(11-30-12-20(13-30)24(31)32)4-3-17-9-21(5-6-22(15)17)33-14-16-2-7-23(25(26,27)28)19(8-16)10-29/h2,5-9,20H,3-4,11-14H2,1H3,(H,31,32).
What are the key properties of 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 456.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[[3-cyano-4-(trifluoromethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176999728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).