C196H184F4N20O12 — CID 163661876
N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide;3-(3-fluoro-1H-isoindol-5-yl)-N-[(1R)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide;N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide (PubChem CID 163661876) has the molecular formula C196H184F4N20O12 and a molecular weight of 3087.75 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide;3-(3-fluoro-1H-isoindol-5-yl)-N-[(1R)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide;N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide.
| Compound Name | N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide;3-(3-fluoro-1H-isoindol-5-yl)-N-[(1R)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide;N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide |
|---|---|
| PubChem CID | 163661876 |
| Molecular Formula | C196H184F4N20O12 |
| Molecular Weight | 3087.75 g/mol |
| Exact Mass | 3085.43 |
| IUPAC Name | N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;N-[(1S)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-amino-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide;3-(3-fluoro-1H-isoindol-5-yl)-N-[(1R)-2-hydroxy-1-(3-methylphenyl)ethyl]benzamide;N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide;N-[(1R)-2-hydroxy-1-(3-methylphenyl)ethyl]-3-(3-methyl-1H-isoindol-5-yl)benzamide |
| SMILES | CC1=NCc2ccc(-c3cccc(C(=O)N[C@@H](CN)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3cccc(C(=O)N[C@@H](CO)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3cccc(C(=O)N[C@H](CN)c4cccc(C)c4)c3)cc21.CC1=NCc2ccc(-c3cccc(C(=O)N[C@H](CO)c4cccc(C)c4)c3)cc21.Cc1cccc([C@@H](CN)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.Cc1cccc([C@@H](CO)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.Cc1cccc([C@H](CN)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1.Cc1cccc([C@H](CO)NC(=O)c2cccc(-c3ccc4c(c3)C(F)=NC4)c2)c1 |
| InChI | InChI=1S/2C25H25N3O.2C25H24N2O2.2C24H22FN3O.2C24H21FN2O2/c2*1-16-5-3-7-20(11-16)24(14-26)28-25(29)21-8-4-6-18(12-21)19-9-10-22-15-27-17(2)23(22)13-19;2*1-16-5-3-7-20(11-16)24(15-28)27-25(29)21-8-4-6-18(12-21)19-9-10-22-14-26-17(2)23(22)13-19;2*1-15-4-2-6-18(10-15)22(13-26)28-24(29)19-7-3-5-16(11-19)17-8-9-20-14-27-23(25)21(20)12-17;2*1-15-4-2-6-18(10-15)22(14-28)27-24(29)19-7-3-5-16(11-19)17-8-9-20-13-26-23(25)21(20)12-17/h2*3-13,24H,14-15,26H2,1-2H3,(H,28,29);2*3-13,24,28H,14-15H2,1-2H3,(H,27,29);2*2-12,22H,13-14,26H2,1H3,(H,28,29);2*2-12,22,28H,13-14H2,1H3,(H,27,29)/t4*24-;4*22-/m10101010/s1 |
| InChIKey | IVDBCUJXLSZBLA-KIGZRHSESA-N |
| XLogP | 35.08 |
| TPSA | 516.68 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3087.75 |
| LogP ≤ 5 | 35.08 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 24 |