2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
C106H138Cl2F4N14O9 — CID 159927942
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CCCN1CCCOc1c(Cl)cc(C(=O)CN2CCN(c3ccccc3)CC2)cc1Cl.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.Cc1cc(C(=O)CN2CCN(c3ncccn3)CC2)cc(C)c1OCCCN1CCC[C@H]1C
InChIInChI=1S/C27H34F3N3O2.C27H34FN3O3.C26H33Cl2N3O2.C26H37N5O2/c1-21-4-2-13-32(21)14-3-19-35-25-11-5-22(6-12-25)26(34)20-31-15-17-33(18-16-31)24-9-7-23(8-10-24)27(28,29)30;1-21-7-5-12-30(21)13-6-18-34-23-10-11-24(25(28)19-23)26(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22;1-20-7-5-10-30(20)11-6-16-33-26-23(27)17-21(18-24(26)28)25(32)19-29-12-14-31(15-13-29)22-8-3-2-4-9-22;1-20-17-23(18-21(2)25(20)33-16-6-11-30-10-4-7-22(30)3)24(32)19-29-12-14-31(15-13-29)26-27-8-5-9-28-26/h5-12,21H,2-4,13-20H2,1H3;2-4,8-11,19,21H,5-7,12-18,20H2,1H3;2-4,8-9,17-18,20H,5-7,10-16,19H2,1H3;5,8-9,17-18,22H,4,6-7,10-16,19H2,1-3H3/t2*21-;20-;22-/m1111/s1
InChIKeyNZGMLIGVUKWBOW-AVAQYYHLSA-N
MW1899.26 g/mol
LogP17.29
Rot. Bonds36
About 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 159927942) has the molecular formula C106H138Cl2F4N14O9 and a molecular weight of 1899.26 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone |
|---|---|
| PubChem CID | 159927942 |
| Molecular Formula | C106H138Cl2F4N14O9 |
| Molecular Weight | 1899.26 g/mol |
| Exact Mass | 1897.01 |
| IUPAC Name | 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone |
| SMILES | C[C@@H]1CCCN1CCCOc1c(Cl)cc(C(=O)CN2CCN(c3ccccc3)CC2)cc1Cl.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.Cc1cc(C(=O)CN2CCN(c3ncccn3)CC2)cc(C)c1OCCCN1CCC[C@H]1C |
| InChI | InChI=1S/C27H34F3N3O2.C27H34FN3O3.C26H33Cl2N3O2.C26H37N5O2/c1-21-4-2-13-32(21)14-3-19-35-25-11-5-22(6-12-25)26(34)20-31-15-17-33(18-16-31)24-9-7-23(8-10-24)27(28,29)30;1-21-7-5-12-30(21)13-6-18-34-23-10-11-24(25(28)19-23)26(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22;1-20-7-5-10-30(20)11-6-16-33-26-23(27)17-21(18-24(26)28)25(32)19-29-12-14-31(15-13-29)22-8-3-2-4-9-22;1-20-17-23(18-21(2)25(20)33-16-6-11-30-10-4-7-22(30)3)24(32)19-29-12-14-31(15-13-29)26-27-8-5-9-28-26/h5-12,21H,2-4,13-20H2,1H3;2-4,8-11,19,21H,5-7,12-18,20H2,1H3;2-4,8-9,17-18,20H,5-7,10-16,19H2,1H3;5,8-9,17-18,22H,4,6-7,10-16,19H2,1-3H3/t2*21-;20-;22-/m1111/s1 |
| InChIKey | NZGMLIGVUKWBOW-AVAQYYHLSA-N |
| XLogP | 17.29 |
| TPSA | 186.93 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 135 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1899.26 |
| LogP ≤ 5 | 17.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 159927942) is 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is C[C@@H]1CCCN1CCCOc1c(Cl)cc(C(=O)CN2CCN(c3ccccc3)CC2)cc1Cl.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c(F)c1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1.Cc1cc(C(=O)CN2CCN(c3ncccn3)CC2)cc(C)c1OCCCN1CCC[C@H]1C.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is NZGMLIGVUKWBOW-AVAQYYHLSA-N. The full InChI is InChI=1S/C27H34F3N3O2.C27H34FN3O3.C26H33Cl2N3O2.C26H37N5O2/c1-21-4-2-13-32(21)14-3-19-35-25-11-5-22(6-12-25)26(34)20-31-15-17-33(18-16-31)24-9-7-23(8-10-24)27(28,29)30;1-21-7-5-12-30(21)13-6-18-34-23-10-11-24(25(28)19-23)26(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22;1-20-7-5-10-30(20)11-6-16-33-26-23(27)17-21(18-24(26)28)25(32)19-29-12-14-31(15-13-29)22-8-3-2-4-9-22;1-20-17-23(18-21(2)25(20)33-16-6-11-30-10-4-7-22(30)3)24(32)19-29-12-14-31(15-13-29)26-27-8-5-9-28-26/h5-12,21H,2-4,13-20H2,1H3;2-4,8-11,19,21H,5-7,12-18,20H2,1H3;2-4,8-9,17-18,20H,5-7,10-16,19H2,1H3;5,8-9,17-18,22H,4,6-7,10-16,19H2,1-3H3/t2*21-;20-;22-/m1111/s1.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 1899.26 g/mol, XLogP of 17.29, 36 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-1-[2-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3,5-dichloro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-phenylpiperazin-1-yl)ethanone;1-[3,5-dimethyl-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159927942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159927942 — identifiers, structure, computed properties (public domain)
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