1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one
C131H114F10N6O14 — CID 158081106
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one
SMILESCOc1cc(CC(=O)Cc2ccc(-c3ccncc3)cc2)ccc1C.COc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccc(F)cc1F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1
InChIInChI=1S/2C22H18F3NO2.C22H19F2NO3.C22H21NO3.C22H21NO2.C21H17F2NO2/c23-22(24,25)19-3-1-2-15(11-19)12-20(28)13-16-4-5-21(18(10-16)14-27)17-6-8-26-9-7-17;23-22(24,25)21-4-2-1-3-17(21)13-19(28)12-15-5-6-20(18(11-15)14-27)16-7-9-26-10-8-16;23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16;1-26-21-4-2-3-16(14-21)12-20(25)13-17-5-6-22(19(11-17)15-24)18-7-9-23-10-8-18;1-16-3-4-18(15-22(16)25-2)14-21(24)13-17-5-7-19(8-6-17)20-9-11-23-12-10-20;22-18-3-2-16(21(23)12-18)11-19(26)10-14-1-4-20(17(9-14)13-25)15-5-7-24-8-6-15/h2*1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;3-12,15H,13-14H2,1-2H3;1-9,12,25H,10-11,13H2
InChIKeyFMYSDVKFKWQGKJ-UHFFFAOYSA-N
MW2186.36 g/mol
LogP25.32
Rot. Bonds39
About 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one
1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one (PubChem CID 158081106) has the molecular formula C131H114F10N6O14 and a molecular weight of 2186.36 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one.
Molecular Properties
| Compound Name | 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one |
|---|---|
| PubChem CID | 158081106 |
| Molecular Formula | C131H114F10N6O14 |
| Molecular Weight | 2186.36 g/mol |
| Exact Mass | 2184.82 |
| IUPAC Name | 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one |
| SMILES | COc1cc(CC(=O)Cc2ccc(-c3ccncc3)cc2)ccc1C.COc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccc(F)cc1F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1 |
| InChI | InChI=1S/2C22H18F3NO2.C22H19F2NO3.C22H21NO3.C22H21NO2.C21H17F2NO2/c23-22(24,25)19-3-1-2-15(11-19)12-20(28)13-16-4-5-21(18(10-16)14-27)17-6-8-26-9-7-17;23-22(24,25)21-4-2-1-3-17(21)13-19(28)12-15-5-6-20(18(11-15)14-27)16-7-9-26-10-8-16;23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16;1-26-21-4-2-3-16(14-21)12-20(25)13-17-5-6-22(19(11-17)15-24)18-7-9-23-10-8-18;1-16-3-4-18(15-22(16)25-2)14-21(24)13-17-5-7-19(8-6-17)20-9-11-23-12-10-20;22-18-3-2-16(21(23)12-18)11-19(26)10-14-1-4-20(17(9-14)13-25)15-5-7-24-8-6-15/h2*1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;3-12,15H,13-14H2,1-2H3;1-9,12,25H,10-11,13H2 |
| InChIKey | FMYSDVKFKWQGKJ-UHFFFAOYSA-N |
| XLogP | 25.32 |
| TPSA | 308.60 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 161 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2186.36 |
| LogP ≤ 5 | 25.32 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one (CID 158081106) is 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one is COc1cc(CC(=O)Cc2ccc(-c3ccncc3)cc2)ccc1C.COc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccc(F)cc1F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one?
The InChIKey is FMYSDVKFKWQGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18F3NO2.C22H19F2NO3.C22H21NO3.C22H21NO2.C21H17F2NO2/c23-22(24,25)19-3-1-2-15(11-19)12-20(28)13-16-4-5-21(18(10-16)14-27)17-6-8-26-9-7-17;23-22(24,25)21-4-2-1-3-17(21)13-19(28)12-15-5-6-20(18(11-15)14-27)16-7-9-26-10-8-16;23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16;1-26-21-4-2-3-16(14-21)12-20(25)13-17-5-6-22(19(11-17)15-24)18-7-9-23-10-8-18;1-16-3-4-18(15-22(16)25-2)14-21(24)13-17-5-7-19(8-6-17)20-9-11-23-12-10-20;22-18-3-2-16(21(23)12-18)11-19(26)10-14-1-4-20(17(9-14)13-25)15-5-7-24-8-6-15/h2*1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;3-12,15H,13-14H2,1-2H3;1-9,12,25H,10-11,13H2.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one?
1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one has a molecular weight of 2186.36 g/mol, XLogP of 25.32, 39 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one is sourced from PubChem (CID 158081106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158081106 — identifiers, structure, computed properties (public domain)
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