C122H97Cl4F21N8O9 — CID 123175383
tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (PubChem CID 123175383) has the molecular formula C122H97Cl4F21N8O9 and a molecular weight of 2359.93 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.
| Compound Name | tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide |
|---|---|
| PubChem CID | 123175383 |
| Molecular Formula | C122H97Cl4F21N8O9 |
| Molecular Weight | 2359.93 g/mol |
| Exact Mass | 2356.58 |
| IUPAC Name | tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide |
| SMILES | CC(C)(C)OC(=O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2ccc(Cl)cn2)c1.CC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F.CCOc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(C)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.Cc1ccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F |
| InChI | InChI=1S/C34H31ClF4N2O4.C30H25ClF4N2O2.C29H20ClF7N2O.C29H21ClF6N2O2/c1-32(2,3)45-30(42)20-44-26-16-23(15-25(36)17-26)34(18-21-8-6-5-7-9-21,29-13-11-24(35)19-40-29)41-31(43)22-10-12-28(37)27(14-22)33(4,38)39;1-3-39-25-15-22(14-24(32)16-25)29(17-20-7-5-4-6-8-20,27-12-11-23(31)18-36-27)37-28(38)21-10-9-19(2)26(13-21)30(33,34)35;1-27(33,34)23-11-18(7-9-24(23)32)26(40)39-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-38-25)19-12-20(29(35,36)37)14-22(31)13-19;1-17-7-8-19(11-24(17)29(34,35)36)26(39)38-28(15-18-5-3-2-4-6-18,25-10-9-21(30)16-37-25)20-12-22(31)14-23(13-20)40-27(32)33/h5-17,19H,18,20H2,1-4H3,(H,41,43);4-16,18H,3,17H2,1-2H3,(H,37,38);2-14,16H,15H2,1H3,(H,39,40);2-14,16,27H,15H2,1H3,(H,38,39)/t34-;29-;2*28-/m0000/s1 |
| InChIKey | PSLKETBILZRONI-IMHFWRAFSA-N |
| XLogP | 31.06 |
| TPSA | 221.95 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 164 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2359.93 |
| LogP ≤ 5 | 31.06 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |