C163H196Cl2F6N30O21 — CID 163627819
1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R,4S)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163627819) has the molecular formula C163H196Cl2F6N30O21 and a molecular weight of 3096.44 g/mol. Its IUPAC name is 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R,4S)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
| Compound Name | 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R,4S)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
|---|---|
| PubChem CID | 163627819 |
| Molecular Formula | C163H196Cl2F6N30O21 |
| Molecular Weight | 3096.44 g/mol |
| Exact Mass | 3093.45 |
| IUPAC Name | 1-[1-[(2S,4R)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R,4S)-4-[[3-(4-chlorophenoxy)phenyl]methoxy]-2-methylpiperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[2-[(3S)-3-hydroxypyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3-methyl-5-pyrrolidin-1-ylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone |
| SMILES | CC(=O)c1ccn(C(=O)N2CCC(OCc3cc(C)cc(N4CCCC4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@@H](O)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(C)cc3N3CC[C@H](O)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CCCC4)cc3C(F)(F)F)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2CC[C@@H](OCc3cccc(Oc4ccc(Cl)cc4)c3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CC[C@H](OCc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C)n1 |
| InChI | InChI=1S/2C25H26ClN3O4.2C23H28F3N5O2.C23H30N4O3.2C22H29N5O3/c2*1-17-14-22(10-12-28(17)25(31)29-13-11-24(27-29)18(2)30)32-16-19-4-3-5-23(15-19)33-21-8-6-20(26)7-9-21;2*1-16-14-28(11-12-30(16)22(33)31-10-7-21(27-31)17(2)32)15-18-5-6-19(29-8-3-4-9-29)13-20(18)23(24,25)26;1-17-13-19(15-20(14-17)25-8-3-4-9-25)16-30-21-5-10-26(11-6-21)23(29)27-12-7-22(24-27)18(2)28;2*1-16-3-4-18(21(13-16)26-7-5-19(29)15-26)14-24-9-11-25(12-10-24)22(30)27-8-6-20(23-27)17(2)28/h2*3-9,11,13,15,17,22H,10,12,14,16H2,1-2H3;2*5-7,10,13,16H,3-4,8-9,11-12,14-15H2,1-2H3;7,12-15,21H,3-6,8-11,16H2,1-2H3;2*3-4,6,8,13,19,29H,5,7,9-12,14-15H2,1-2H3/t2*17-,22+;2*16-;;2*19-/m1010.10/s1 |
| InChIKey | HTNJBHPHNBMBHO-UXUZYEMVSA-N |
| XLogP | 26.04 |
| TPSA | 502.17 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 222 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3096.44 |
| LogP ≤ 5 | 26.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'} |
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