C134H171Cl8F8N29O12S3 — CID 158210923
N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 158210923) has the molecular formula C134H171Cl8F8N29O12S3 and a molecular weight of 2911.84 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide.
| Compound Name | N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide |
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| PubChem CID | 158210923 |
| Molecular Formula | C134H171Cl8F8N29O12S3 |
| Molecular Weight | 2911.84 g/mol |
| Exact Mass | 2906.02 |
| IUPAC Name | N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]acetamide;N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methanesulfonamide;3-[[5-chloro-6-[(3S)-4-[1-[(1S)-1-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-4-(cyclopropylamino)cyclobut-3-ene-1,2-dione;N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]methanesulfonamide |
| SMILES | CC[C@H]1CN(c2ncc(NC(C)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.CC[C@H]1CN(c2ncc(NS(C)(=O)=O)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.CC[C@H]1CN(c2ncc(Nc3c(NC4CC4)c(=O)c3=O)cc2Cl)CCN1C1CCN([C@H](CO)c2ccc(Cl)cc2)CC1 |
| InChI | InChI=1S/C31H38Cl2N6O3.C29H36ClF3N8O3S.C25H32Cl2FN5O.C25H33ClF3N5O3S.C24H32Cl2FN5O2S/c1-2-23-17-38(31-25(33)15-22(16-34-31)36-28-27(29(41)30(28)42)35-21-7-8-21)13-14-39(23)24-9-11-37(12-10-24)26(18-40)19-3-5-20(32)6-4-19;1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(35-20-5-6-20)37-45(42,43)38-27)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-29(31,32)33;1-3-21-16-32(25-23(27)13-20(14-29-25)30-17(2)34)10-11-33(21)22-6-8-31(9-7-22)15-18-4-5-19(26)12-24(18)28;1-3-20-17-33(24-23(26)14-19(15-30-24)31-38(2,35)36)12-13-34(20)21-8-10-32(11-9-21)16-18-4-6-22(7-5-18)37-25(27,28)29;1-3-20-16-31(24-22(26)13-19(14-28-24)29-35(2,33)34)10-11-32(20)21-6-8-30(9-7-21)15-17-4-5-18(25)12-23(17)27/h3-6,15-16,21,23-24,26,35-36,40H,2,7-14,17-18H2,1H3;3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38);4-5,12-14,21-22H,3,6-11,15-16H2,1-2H3,(H,30,34);4-7,14-15,20-21,31H,3,8-13,16-17H2,1-2H3;4-5,12-14,20-21,29H,3,6-11,15-16H2,1-2H3/t23-,26+;22-;21-;2*20-/m00000/s1 |
| InChIKey | GCBKVJNWKCBEPE-SLZPGGAWSA-N |
| XLogP | 22.90 |
| TPSA | 414.30 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2911.84 |
| LogP ≤ 5 | 22.90 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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