2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
C107H102F4N26O6 — CID 158031608
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)ccc1F.Cn1cnc2ccc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)cc21.O=C(Cn1cc(-c2ccc3c(c2)CCCO3)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1.O=C(Cn1cc(-c2cccc(C(F)(F)F)c2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C28H28N6O2.C27H26N8O.C26H23F3N6O.C26H25FN6O2/c35-26(32-13-15-33(16-14-32)28-29-11-5-12-30-28)20-34-19-24(31-27(34)21-6-2-1-3-7-21)22-9-10-25-23(18-22)8-4-17-36-25;1-32-19-30-22-9-8-21(16-24(22)32)23-17-35(26(31-23)20-6-3-2-4-7-20)18-25(36)33-12-14-34(15-13-33)27-28-10-5-11-29-27;27-26(28,29)21-9-4-8-20(16-21)22-17-35(24(32-22)19-6-2-1-3-7-19)18-23(36)33-12-14-34(15-13-33)25-30-10-5-11-31-25;1-35-23-16-20(8-9-21(23)27)22-17-33(25(30-22)19-6-3-2-4-7-19)18-24(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26/h1-3,5-7,9-12,18-19H,4,8,13-17,20H2;2-11,16-17,19H,12-15,18H2,1H3;1-11,16-17H,12-15,18H2;2-11,16-17H,12-15,18H2,1H3
InChIKeyFHGAGWMFJCGSOE-UHFFFAOYSA-N
MW1924.16 g/mol
LogP14.80
Rot. Bonds21
About 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 158031608) has the molecular formula C107H102F4N26O6 and a molecular weight of 1924.16 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
Molecular Properties
| Compound Name | 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone |
|---|---|
| PubChem CID | 158031608 |
| Molecular Formula | C107H102F4N26O6 |
| Molecular Weight | 1924.16 g/mol |
| Exact Mass | 1922.84 |
| IUPAC Name | 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone |
| SMILES | COc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)ccc1F.Cn1cnc2ccc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)cc21.O=C(Cn1cc(-c2ccc3c(c2)CCCO3)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1.O=C(Cn1cc(-c2cccc(C(F)(F)F)c2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1 |
| InChI | InChI=1S/C28H28N6O2.C27H26N8O.C26H23F3N6O.C26H25FN6O2/c35-26(32-13-15-33(16-14-32)28-29-11-5-12-30-28)20-34-19-24(31-27(34)21-6-2-1-3-7-21)22-9-10-25-23(18-22)8-4-17-36-25;1-32-19-30-22-9-8-21(16-24(22)32)23-17-35(26(31-23)20-6-3-2-4-7-20)18-25(36)33-12-14-34(15-13-33)27-28-10-5-11-29-27;27-26(28,29)21-9-4-8-20(16-21)22-17-35(24(32-22)19-6-2-1-3-7-19)18-23(36)33-12-14-34(15-13-33)25-30-10-5-11-31-25;1-35-23-16-20(8-9-21(23)27)22-17-33(25(30-22)19-6-3-2-4-7-19)18-24(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26/h1-3,5-7,9-12,18-19H,4,8,13-17,20H2;2-11,16-17,19H,12-15,18H2,1H3;1-11,16-17H,12-15,18H2;2-11,16-17H,12-15,18H2,1H3 |
| InChIKey | FHGAGWMFJCGSOE-UHFFFAOYSA-N |
| XLogP | 14.80 |
| TPSA | 304.88 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 143 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1924.16 |
| LogP ≤ 5 | 14.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 158031608) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1cc(-c2cn(CC(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)ccc1F.Cn1cnc2ccc(-c3cn(CC(=O)N4CCN(c5ncccn5)CC4)c(-c4ccccc4)n3)cc21.O=C(Cn1cc(-c2ccc3c(c2)CCCO3)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1.O=C(Cn1cc(-c2cccc(C(F)(F)F)c2)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is FHGAGWMFJCGSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2.C27H26N8O.C26H23F3N6O.C26H25FN6O2/c35-26(32-13-15-33(16-14-32)28-29-11-5-12-30-28)20-34-19-24(31-27(34)21-6-2-1-3-7-21)22-9-10-25-23(18-22)8-4-17-36-25;1-32-19-30-22-9-8-21(16-24(22)32)23-17-35(26(31-23)20-6-3-2-4-7-20)18-25(36)33-12-14-34(15-13-33)27-28-10-5-11-29-27;27-26(28,29)21-9-4-8-20(16-21)22-17-35(24(32-22)19-6-2-1-3-7-19)18-23(36)33-12-14-34(15-13-33)25-30-10-5-11-31-25;1-35-23-16-20(8-9-21(23)27)22-17-33(25(30-22)19-6-3-2-4-7-19)18-24(34)31-12-14-32(15-13-31)26-28-10-5-11-29-26/h1-3,5-7,9-12,18-19H,4,8,13-17,20H2;2-11,16-17,19H,12-15,18H2,1H3;1-11,16-17H,12-15,18H2;2-11,16-17H,12-15,18H2,1H3.
What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1924.16 g/mol, XLogP of 14.80, 21 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(4-fluoro-3-methoxyphenyl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[4-(3-methylbenzimidazol-5-yl)-2-phenylimidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[2-phenyl-4-[3-(trifluoromethyl)phenyl]imidazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 158031608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158031608 — identifiers, structure, computed properties (public domain)
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