C175H251Cl2N29O16S3 — CID 162213697
1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-sulfonamide;N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]-3-methoxypiperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;(3R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;(1R)-3-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylcyclopentane-1-carboxamide (PubChem CID 162213697) has the molecular formula C175H251Cl2N29O16S3 and a molecular weight of 3184.23 g/mol. Its IUPAC name is 1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-sulfonamide;N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]-3-methoxypiperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;(3R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;(1R)-3-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylcyclopentane-1-carboxamide.
| Compound Name | 1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-sulfonamide;N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]-3-methoxypiperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;(3R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;(1R)-3-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylcyclopentane-1-carboxamide |
|---|---|
| PubChem CID | 162213697 |
| Molecular Formula | C175H251Cl2N29O16S3 |
| Molecular Weight | 3184.23 g/mol |
| Exact Mass | 3180.83 |
| IUPAC Name | 1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-sulfonamide;N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]-3-methoxypiperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide;1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide;N-[1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]ethanesulfonamide;(3R)-1-[1-[6-[2-(4-tert-butylphenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]pyrrolidine-3-carboxamide;(1R)-3-[1-[6-[2-(3,4-dichlorophenyl)ethyl]-5-methylpyrimidine-4-carbonyl]piperidin-4-yl]-N-methylcyclopentane-1-carboxamide |
| SMILES | CCS(=O)(=O)NC1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)CC1.CNC(=O)C1CCN(C2CCN(C(=O)c3ncnc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)CC1.CNC(=O)[C@@H]1CCC(C2CCN(C(=O)c3ncnc(CCc4ccc(Cl)c(Cl)c4)c3C)CC2)C1.CNS(=O)(=O)C1CCN(C2CCN(C(=O)c3nc(C)nc(CCc4ccc(C(C)(C)C)cc4)c3C)CC2)CC1.COC1CN(C(=O)c2ncnc(CCc3ccc(C(C)(C)C)cc3)c2C)CCC1N1CCC(N(C)S(C)(=O)=O)CC1.Cc1c(CCc2ccc(C(C)(C)C)cc2)ncnc1C(=O)N1CCC(N2CC[C@@H](C(N)=O)C2)CC1 |
| InChI | InChI=1S/C31H47N5O4S.2C30H45N5O3S.C30H43N5O2.C28H39N5O2.C26H32Cl2N4O2/c1-22-26(13-10-23-8-11-24(12-9-23)31(2,3)4)32-21-33-29(22)30(37)36-19-16-27(28(20-36)40-6)35-17-14-25(15-18-35)34(5)41(7,38)39;1-21-27(12-9-23-7-10-24(11-8-23)30(3,4)5)32-22(2)33-28(21)29(36)35-17-13-25(14-18-35)34-19-15-26(16-20-34)39(37,38)31-6;1-6-39(37,38)33-25-13-17-34(18-14-25)26-15-19-35(20-16-26)29(36)28-22(2)27(31-21-32-28)12-9-23-7-10-24(11-8-23)30(3,4)5;1-21-26(11-8-22-6-9-24(10-7-22)30(2,3)4)32-20-33-27(21)29(37)35-18-14-25(15-19-35)34-16-12-23(13-17-34)28(36)31-5;1-19-24(10-7-20-5-8-22(9-6-20)28(2,3)4)30-18-31-25(19)27(35)32-15-12-23(13-16-32)33-14-11-21(17-33)26(29)34;1-16-23(8-4-17-3-7-21(27)22(28)13-17)30-15-31-24(16)26(34)32-11-9-18(10-12-32)19-5-6-20(14-19)25(33)29-2/h8-9,11-12,21,25,27-28H,10,13-20H2,1-7H3;7-8,10-11,25-26,31H,9,12-20H2,1-6H3;7-8,10-11,21,25-26,33H,6,9,12-20H2,1-5H3;6-7,9-10,20,23,25H,8,11-19H2,1-5H3,(H,31,36);5-6,8-9,18,21,23H,7,10-17H2,1-4H3,(H2,29,34);3,7,13,15,18-20H,4-6,8-12,14H2,1-2H3,(H,29,33)/t;;;;21-;19?,20-/m....11/s1 |
| InChIKey | ZTERKPBGAKLQEJ-GQBDQIEHSA-N |
| XLogP | 23.22 |
| TPSA | 532.98 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 225 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3184.23 |
| LogP ≤ 5 | 23.22 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |