About 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide
3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide (PubChem CID 69142843) has the molecular formula C27H27ClF3N3O
and a molecular weight of 501.98 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide.
Molecular Properties
| Compound Name | 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide |
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| PubChem CID | 69142843 |
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| Molecular Formula | C27H27ClF3N3O |
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| Molecular Weight | 501.98 g/mol |
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| Exact Mass | 501.18 |
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| IUPAC Name | 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide |
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| SMILES | CC(F)(Cc1cc(F)cc(F)c1)CC1CN(C(c2ccc(Cl)cc2)c2cccc(C(=O)NN)c2)C1 |
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| InChI | InChI=1S/C27H27ClF3N3O/c1-27(31,13-17-9-23(29)12-24(30)10-17)14-18-15-34(16-18)25(19-5-7-22(28)8-6-19)20-3-2-4-21(11-20)26(35)33-32/h2-12,18,25H,13-16,32H2,1H3,(H,33,35) |
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| InChIKey | LMCOHUDBJFWURQ-UHFFFAOYSA-N |
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| XLogP | 5.60 |
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| TPSA | 58.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.98 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide?
The IUPAC name of 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide (CID 69142843) is 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide.
What is the SMILES notation for 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide?
The canonical SMILES for 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide is CC(F)(Cc1cc(F)cc(F)c1)CC1CN(C(c2ccc(Cl)cc2)c2cccc(C(=O)NN)c2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide?
The InChIKey is LMCOHUDBJFWURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O/c1-27(31,13-17-9-23(29)12-24(30)10-17)14-18-15-34(16-18)25(19-5-7-22(28)8-6-19)20-3-2-4-21(11-20)26(35)33-32/h2-12,18,25H,13-16,32H2,1H3,(H,33,35).
What are the key properties of 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide?
3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide has a molecular weight of 501.98 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-[3-[3-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzohydrazide is sourced from PubChem (CID 69142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).