About 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid
1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 134186939) has the molecular formula C30H37F3N2O3
and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid |
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| PubChem CID | 134186939 |
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| Molecular Formula | C30H37F3N2O3 |
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| Molecular Weight | 530.63 g/mol |
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| Exact Mass | 530.28 |
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| IUPAC Name | 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid |
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| SMILES | CC(NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(C2CC2)c1 |
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| InChI | InChI=1S/C30H37F3N2O3/c1-19(23-10-11-24(27(14-23)22-8-9-22)15-35-16-25(17-35)29(36)37)34-38-18-20-7-12-26(21-5-3-2-4-6-21)28(13-20)30(31,32)33/h7,10-14,19,21-22,25,34H,2-6,8-9,15-18H2,1H3,(H,36,37) |
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| InChIKey | WIEMBZGBTXDCDJ-UHFFFAOYSA-N |
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| XLogP | 6.93 |
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| TPSA | 61.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 530.63 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid (CID 134186939) is 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid is CC(NOCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(C2CC2)c1.
What is the InChIKey of 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is WIEMBZGBTXDCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-19(23-10-11-24(27(14-23)22-8-9-22)15-35-16-25(17-35)29(36)37)34-38-18-20-7-12-26(21-5-3-2-4-6-21)28(13-20)30(31,32)33/h7,10-14,19,21-22,25,34H,2-6,8-9,15-18H2,1H3,(H,36,37).
What are the key properties of 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyamino]ethyl]-2-cyclopropylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 134186939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).