About tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate
tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate (PubChem CID 67251863) has the molecular formula C29H34ClF3N2O4
and a molecular weight of 567.05 g/mol. Its IUPAC name is tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate |
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| PubChem CID | 67251863 |
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| Molecular Formula | C29H34ClF3N2O4 |
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| Molecular Weight | 567.05 g/mol |
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| Exact Mass | 566.22 |
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| IUPAC Name | tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate |
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| SMILES | COc1ccc(C(F)N2Cc3cc(CCCC4CCN(C(=O)OC(C)(C)C)CC4)cc(Cl)c3C2=O)c(F)c1F |
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| InChI | InChI=1S/C29H34ClF3N2O4/c1-29(2,3)39-28(37)34-12-10-17(11-13-34)6-5-7-18-14-19-16-35(27(36)23(19)21(30)15-18)26(33)20-8-9-22(38-4)25(32)24(20)31/h8-9,14-15,17,26H,5-7,10-13,16H2,1-4H3 |
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| InChIKey | WTJDPEDAALOYCS-UHFFFAOYSA-N |
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| XLogP | 7.22 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.05 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate (CID 67251863) is tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate is COc1ccc(C(F)N2Cc3cc(CCCC4CCN(C(=O)OC(C)(C)C)CC4)cc(Cl)c3C2=O)c(F)c1F.
What is the InChIKey of tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate?
The InChIKey is WTJDPEDAALOYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N2O4/c1-29(2,3)39-28(37)34-12-10-17(11-13-34)6-5-7-18-14-19-16-35(27(36)23(19)21(30)15-18)26(33)20-8-9-22(38-4)25(32)24(20)31/h8-9,14-15,17,26H,5-7,10-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate has a molecular weight of 567.05 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[7-chloro-2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]-1-oxo-3H-isoindol-5-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 67251863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).