C182H224F8N24O4 — CID 160982893
2-[4-tert-butyl-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-[4-propan-2-yl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile (PubChem CID 160982893) has the molecular formula C182H224F8N24O4 and a molecular weight of 2963.94 g/mol. Its IUPAC name is 2-[4-tert-butyl-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-[4-propan-2-yl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile.
| Compound Name | 2-[4-tert-butyl-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-[4-propan-2-yl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile |
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| PubChem CID | 160982893 |
| Molecular Formula | C182H224F8N24O4 |
| Molecular Weight | 2963.94 g/mol |
| Exact Mass | 2961.79 |
| IUPAC Name | 2-[4-tert-butyl-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-[4-propan-2-yl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile |
| SMILES | CC(C)(C)C1(CC#N)CCN(Cc2cc(O)c(-c3ccccc3)cc2F)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)cc2O)CC1.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)nc2F)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2ccc(-n3nccn3)cc2)CC1F.CC(C)(C)C1(CC#N)CCN(Cc2cnc(-c3ccccc3)cc2F)CC1.CC(C)C1(CC#N)CCN(Cc2ccc(-c3ccccc3)c(O)c2)CC1F.CC(C)C1(CC#N)CCN(Cc2ccc(-n3nccn3)cc2)CC1.CCc1ccc(-c2ccc(CN3CCC(CC#N)(C(C)(C)C)C(F)C3)cc2O)cc1 |
| InChI | InChI=1S/C26H33FN2O.C24H28F2N2O.C24H30N2O.C23H27F2N3.C23H28FN3.C23H27FN2O.C20H26FN5.C19H25N5/c1-5-19-6-9-21(10-7-19)22-11-8-20(16-23(22)30)17-29-15-13-26(12-14-28,24(27)18-29)25(2,3)4;1-23(2,3)24(9-11-27)10-12-28(16-22(24)26)15-18-13-21(29)19(14-20(18)25)17-7-5-4-6-8-17;1-23(2,3)24(11-14-25)12-15-26(16-13-24)18-21-10-9-20(17-22(21)27)19-7-5-4-6-8-19;1-22(2,3)23(11-13-26)12-14-28(16-20(23)24)15-18-9-10-19(27-21(18)25)17-7-5-4-6-8-17;1-22(2,3)23(9-12-25)10-13-27(14-11-23)17-19-16-26-21(15-20(19)24)18-7-5-4-6-8-18;1-17(2)23(10-12-25)11-13-26(16-22(23)24)15-18-8-9-20(21(27)14-18)19-6-4-3-5-7-19;1-19(2,3)20(8-10-22)9-13-25(15-18(20)21)14-16-4-6-17(7-5-16)26-23-11-12-24-26;1-16(2)19(7-10-20)8-13-23(14-9-19)15-17-3-5-18(6-4-17)24-21-11-12-22-24/h6-11,16,24,30H,5,12-13,15,17-18H2,1-4H3;4-8,13-14,22,29H,9-10,12,15-16H2,1-3H3;4-10,17,27H,11-13,15-16,18H2,1-3H3;4-10,20H,11-12,14-16H2,1-3H3;4-8,15-16H,9-11,13-14,17H2,1-3H3;3-9,14,17,22,27H,10-11,13,15-16H2,1-2H3;4-7,11-12,18H,8-9,13-15H2,1-3H3;3-6,11-12,16H,7-9,13-15H2,1-2H3 |
| InChIKey | SZTAEEWMDHMOMC-UHFFFAOYSA-N |
| XLogP | 40.54 |
| TPSA | 384.36 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 218 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2963.94 |
| LogP ≤ 5 | 40.54 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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