C178H227F3N14O4 — CID 162039630
4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidine (PubChem CID 162039630) has the molecular formula C178H227F3N14O4 and a molecular weight of 2683.86 g/mol. Its IUPAC name is 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidine.
| Compound Name | 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidine |
|---|---|
| PubChem CID | 162039630 |
| Molecular Formula | C178H227F3N14O4 |
| Molecular Weight | 2683.86 g/mol |
| Exact Mass | 2681.79 |
| IUPAC Name | 4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidine |
| SMILES | [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(CC)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3ccc(OC)cc3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(CC)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(CO)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(COC)c3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(-c3cccc(OC)c3)cc2)CC1 |
| InChI | InChI=1S/C26H34N2O.2C26H34N2.C25H29F3N2.3C25H32N2O/c1-25(2,3)26(20-27-4)13-15-28(16-14-26)18-21-9-11-23(12-10-21)24-8-6-7-22(17-24)19-29-5;1-6-21-7-11-23(12-8-21)24-13-9-22(10-14-24)19-28-17-15-26(16-18-28,20-27-5)25(2,3)4;1-6-21-8-7-9-24(18-21)23-12-10-22(11-13-23)19-28-16-14-26(15-17-28,20-27-5)25(2,3)4;1-23(2,3)24(18-29-4)13-15-30(16-14-24)17-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25(26,27)28;1-24(2,3)25(19-26-4)14-16-27(17-15-25)18-20-6-8-21(9-7-20)22-10-12-23(28-5)13-11-22;1-24(2,3)25(19-26-4)13-15-27(16-14-25)18-20-9-11-21(12-10-20)22-7-6-8-23(17-22)28-5;1-24(2,3)25(19-26-4)12-14-27(15-13-25)17-20-8-10-22(11-9-20)23-7-5-6-21(16-23)18-28/h6-12,17H,13-16,18-20H2,1-3,5H3;7-14H,6,15-20H2,1-4H3;7-13,18H,6,14-17,19-20H2,1-4H3;5-12H,13-18H2,1-3H3;6-13H,14-19H2,1-3,5H3;6-12,17H,13-16,18-19H2,1-3,5H3;5-11,16,28H,12-15,17-19H2,1-3H3 |
| InChIKey | YXCIMRRPZVEIMU-UHFFFAOYSA-N |
| XLogP | 43.11 |
| TPSA | 101.12 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 199 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2683.86 |
| LogP ≤ 5 | 43.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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