About 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 67065943) has the molecular formula C27H23ClF3IN2
and a molecular weight of 594.85 g/mol. Its IUPAC name is 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile |
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| PubChem CID | 67065943 |
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| Molecular Formula | C27H23ClF3IN2 |
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| Molecular Weight | 594.85 g/mol |
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| Exact Mass | 594.05 |
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| IUPAC Name | 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile |
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| SMILES | CC(C)(F)[C@H](c1cc(F)cc(F)c1)C1CN([C@H](c2cccc(C#N)c2)c2ccc(Cl)c(I)c2)C1 |
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| InChI | InChI=1S/C27H23ClF3IN2/c1-27(2,31)25(19-9-21(29)12-22(30)10-19)20-14-34(15-20)26(17-5-3-4-16(8-17)13-33)18-6-7-23(28)24(32)11-18/h3-12,20,25-26H,14-15H2,1-2H3/t25-,26-/m1/s1 |
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| InChIKey | KQSHLPYMGZRTAN-CLJLJLNGSA-N |
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| XLogP | 7.65 |
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| TPSA | 27.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.85 |
| LogP ≤ 5 | 7.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (CID 67065943) is 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is CC(C)(F)[C@H](c1cc(F)cc(F)c1)C1CN([C@H](c2cccc(C#N)c2)c2ccc(Cl)c(I)c2)C1.
What is the InChIKey of 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The InChIKey is KQSHLPYMGZRTAN-CLJLJLNGSA-N. The full InChI is InChI=1S/C27H23ClF3IN2/c1-27(2,31)25(19-9-21(29)12-22(30)10-19)20-14-34(15-20)26(17-5-3-4-16(8-17)13-33)18-6-7-23(28)24(32)11-18/h3-12,20,25-26H,14-15H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 594.85 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67065943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).