4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate
C91H87Cl3F5N21O3 — CID 157428821
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc([C@@H](C)N3CCN(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.C[C@H](c1nc2cc(Cl)c(Cl)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(Cl)c(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(C(N)=O)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C24H24FN5O2.C23H23FN6O.C22H20Cl2FN5.C22H20ClF2N5/c1-15(23-27-20-5-3-16(24(31)32-2)13-21(20)28-23)29-9-11-30(12-10-29)22-7-8-26-19-6-4-17(25)14-18(19)22;1-14(23-27-19-4-2-15(22(25)31)12-20(19)28-23)29-8-10-30(11-9-29)21-6-7-26-18-5-3-16(24)13-17(18)21;1-13(22-27-19-11-16(23)17(24)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(25)10-15(18)21;1-13(22-27-19-11-16(23)17(25)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(24)10-15(18)21/h3-8,13-15H,9-12H2,1-2H3,(H,27,28);2-7,12-14H,8-11H2,1H3,(H2,25,31)(H,27,28);2*2-5,10-13H,6-9H2,1H3,(H,27,28)/t15-;14-;2*13-/m1111/s1
InChIKeyBQHAMEGTEUXPOV-XYQMKNTQSA-N
MW1724.19 g/mol
LogP17.52
Rot. Bonds14
About 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate
4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate (PubChem CID 157428821) has the molecular formula C91H87Cl3F5N21O3 and a molecular weight of 1724.19 g/mol. Its IUPAC name is 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate.
Molecular Properties
| Compound Name | 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate |
|---|---|
| PubChem CID | 157428821 |
| Molecular Formula | C91H87Cl3F5N21O3 |
| Molecular Weight | 1724.19 g/mol |
| Exact Mass | 1721.63 |
| IUPAC Name | 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate |
| SMILES | COC(=O)c1ccc2nc([C@@H](C)N3CCN(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.C[C@H](c1nc2cc(Cl)c(Cl)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(Cl)c(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(C(N)=O)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1 |
| InChI | InChI=1S/C24H24FN5O2.C23H23FN6O.C22H20Cl2FN5.C22H20ClF2N5/c1-15(23-27-20-5-3-16(24(31)32-2)13-21(20)28-23)29-9-11-30(12-10-29)22-7-8-26-19-6-4-17(25)14-18(19)22;1-14(23-27-19-4-2-15(22(25)31)12-20(19)28-23)29-8-10-30(11-9-29)21-6-7-26-18-5-3-16(24)13-17(18)21;1-13(22-27-19-11-16(23)17(24)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(25)10-15(18)21;1-13(22-27-19-11-16(23)17(25)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(24)10-15(18)21/h3-8,13-15H,9-12H2,1-2H3,(H,27,28);2-7,12-14H,8-11H2,1H3,(H2,25,31)(H,27,28);2*2-5,10-13H,6-9H2,1H3,(H,27,28)/t15-;14-;2*13-/m1111/s1 |
| InChIKey | BQHAMEGTEUXPOV-XYQMKNTQSA-N |
| XLogP | 17.52 |
| TPSA | 261.59 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1724.19 |
| LogP ≤ 5 | 17.52 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate (CID 157428821) is 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc([C@@H](C)N3CCN(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.C[C@H](c1nc2cc(Cl)c(Cl)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2cc(Cl)c(F)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.C[C@H](c1nc2ccc(C(N)=O)cc2[nH]1)N1CCN(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate?
The InChIKey is BQHAMEGTEUXPOV-XYQMKNTQSA-N. The full InChI is InChI=1S/C24H24FN5O2.C23H23FN6O.C22H20Cl2FN5.C22H20ClF2N5/c1-15(23-27-20-5-3-16(24(31)32-2)13-21(20)28-23)29-9-11-30(12-10-29)22-7-8-26-19-6-4-17(25)14-18(19)22;1-14(23-27-19-4-2-15(22(25)31)12-20(19)28-23)29-8-10-30(11-9-29)21-6-7-26-18-5-3-16(24)13-17(18)21;1-13(22-27-19-11-16(23)17(24)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(25)10-15(18)21;1-13(22-27-19-11-16(23)17(25)12-20(19)28-22)29-6-8-30(9-7-29)21-4-5-26-18-3-2-14(24)10-15(18)21/h3-8,13-15H,9-12H2,1-2H3,(H,27,28);2-7,12-14H,8-11H2,1H3,(H2,25,31)(H,27,28);2*2-5,10-13H,6-9H2,1H3,(H,27,28)/t15-;14-;2*13-/m1111/s1.
What are the key properties of 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate?
4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate has a molecular weight of 1724.19 g/mol, XLogP of 17.52, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;4-[4-[(1R)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]-6-fluoroquinoline;2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxamide;methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)piperazin-1-yl]ethyl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 157428821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157428821 — identifiers, structure, computed properties (public domain)
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