6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane
C108H135ClF4N18O — CID 157085047
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane
SMILESC.Cc1cc(C2=CCCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(N2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OC2CCCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1ccccc1-c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
InChIInChI=1S/C27H28ClFN4.C27H35FN4O.C27H33FN4.C26H35FN6.CH4/c1-17-6-4-5-7-22(17)23-14-21(28)15-24-26(23)31-27(32-10-8-30-9-11-32)33(24)16-20-12-18(2)25(29)19(3)13-20;1-18-13-23-26(24(14-18)33-22-7-5-4-6-8-22)30-27(31-11-9-29-10-12-31)32(23)17-21-15-19(2)25(28)20(3)16-21;1-18-13-23(22-7-5-4-6-8-22)26-24(14-18)32(27(30-26)31-11-9-29-10-12-31)17-21-15-19(2)25(28)20(3)16-21;1-18-13-22(31-11-9-30(4)10-12-31)25-23(14-18)33(26(29-25)32-7-5-28-6-8-32)17-21-15-19(2)24(27)20(3)16-21;/h4-7,12-15,30H,8-11,16H2,1-3H3;13-16,22,29H,4-12,17H2,1-3H3;7,13-16,29H,4-6,8-12,17H2,1-3H3;13-16,28H,5-12,17H2,1-4H3;1H4
InChIKeyADZLVNBNVPMURD-UHFFFAOYSA-N
MW1812.84 g/mol
LogP20.61
Rot. Bonds17
About 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane (PubChem CID 157085047) has the molecular formula C108H135ClF4N18O and a molecular weight of 1812.84 g/mol. Its IUPAC name is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane.
Molecular Properties
| Compound Name | 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane |
|---|---|
| PubChem CID | 157085047 |
| Molecular Formula | C108H135ClF4N18O |
| Molecular Weight | 1812.84 g/mol |
| Exact Mass | 1811.07 |
| IUPAC Name | 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane |
| SMILES | C.Cc1cc(C2=CCCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(N2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OC2CCCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1ccccc1-c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1 |
| InChI | InChI=1S/C27H28ClFN4.C27H35FN4O.C27H33FN4.C26H35FN6.CH4/c1-17-6-4-5-7-22(17)23-14-21(28)15-24-26(23)31-27(32-10-8-30-9-11-32)33(24)16-20-12-18(2)25(29)19(3)13-20;1-18-13-23-26(24(14-18)33-22-7-5-4-6-8-22)30-27(31-11-9-29-10-12-31)32(23)17-21-15-19(2)25(28)20(3)16-21;1-18-13-23(22-7-5-4-6-8-22)26-24(14-18)32(27(30-26)31-11-9-29-10-12-31)17-21-15-19(2)25(28)20(3)16-21;1-18-13-22(31-11-9-30(4)10-12-31)25-23(14-18)33(26(29-25)32-7-5-28-6-8-32)17-21-15-19(2)24(27)20(3)16-21;/h4-7,12-15,30H,8-11,16H2,1-3H3;13-16,22,29H,4-12,17H2,1-3H3;7,13-16,29H,4-6,8-12,17H2,1-3H3;13-16,28H,5-12,17H2,1-4H3;1H4 |
| InChIKey | ADZLVNBNVPMURD-UHFFFAOYSA-N |
| XLogP | 20.61 |
| TPSA | 148.07 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1812.84 |
| LogP ≤ 5 | 20.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane?
The IUPAC name of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane (CID 157085047) is 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane.
What is the SMILES notation for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane?
The canonical SMILES for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane is C.Cc1cc(C2=CCCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(N2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OC2CCCCC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1ccccc1-c1cc(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1.
What is the InChIKey of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane?
The InChIKey is ADZLVNBNVPMURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4.C27H35FN4O.C27H33FN4.C26H35FN6.CH4/c1-17-6-4-5-7-22(17)23-14-21(28)15-24-26(23)31-27(32-10-8-30-9-11-32)33(24)16-20-12-18(2)25(29)19(3)13-20;1-18-13-23-26(24(14-18)33-22-7-5-4-6-8-22)30-27(31-11-9-29-10-12-31)32(23)17-21-15-19(2)25(28)20(3)16-21;1-18-13-23(22-7-5-4-6-8-22)26-24(14-18)32(27(30-26)31-11-9-29-10-12-31)17-21-15-19(2)25(28)20(3)16-21;1-18-13-22(31-11-9-30(4)10-12-31)25-23(14-18)33(26(29-25)32-7-5-28-6-8-32)17-21-15-19(2)24(27)20(3)16-21;/h4-7,12-15,30H,8-11,16H2,1-3H3;13-16,22,29H,4-12,17H2,1-3H3;7,13-16,29H,4-6,8-12,17H2,1-3H3;13-16,28H,5-12,17H2,1-4H3;1H4.
What are the key properties of 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane?
6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane has a molecular weight of 1812.84 g/mol, XLogP of 20.61, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(2-methylphenyl)-2-piperazin-1-ylbenzimidazole;4-(cyclohexen-1-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;4-cyclohexyloxy-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazole;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(4-methylpiperazin-1-yl)-2-piperazin-1-ylbenzimidazole;methane is sourced from PubChem (CID 157085047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157085047 — identifiers, structure, computed properties (public domain)
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