About 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (PubChem CID 76708904) has the molecular formula C33H28Cl2F2N4O4
and a molecular weight of 653.51 g/mol. Its IUPAC name is 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.
Molecular Properties
| Compound Name | 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine |
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| PubChem CID | 76708904 |
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| Molecular Formula | C33H28Cl2F2N4O4 |
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| Molecular Weight | 653.51 g/mol |
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| Exact Mass | 652.15 |
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| IUPAC Name | 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine |
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| SMILES | O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)ccc1Cl |
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| InChI | InChI=1S/C33H28Cl2F2N4O4/c34-25-8-6-22(16-31(25)40(42)43)29-10-11-30(23-7-9-26(35)32(17-23)41(44)45)39(29)24-18-27(36)33(28(37)19-24)38-14-12-21(13-15-38)20-4-2-1-3-5-20/h1-9,16-19,21,29-30H,10-15H2 |
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| InChIKey | ZTDQZQZZCBRRFJ-UHFFFAOYSA-N |
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| XLogP | 9.55 |
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| TPSA | 92.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 653.51 |
| LogP ≤ 5 | 9.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The IUPAC name of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine (CID 76708904) is 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine.
What is the SMILES notation for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The canonical SMILES for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2cc(F)c(N3CCC(c4ccccc4)CC3)c(F)c2)ccc1Cl.
What is the InChIKey of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
The InChIKey is ZTDQZQZZCBRRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2F2N4O4/c34-25-8-6-22(16-31(25)40(42)43)29-10-11-30(23-7-9-26(35)32(17-23)41(44)45)39(29)24-18-27(36)33(28(37)19-24)38-14-12-21(13-15-38)20-4-2-1-3-5-20/h1-9,16-19,21,29-30H,10-15H2.
What are the key properties of 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine?
1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine has a molecular weight of 653.51 g/mol, XLogP of 9.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2,6-difluorophenyl]-4-phenylpiperidine is sourced from PubChem (CID 76708904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).