(E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one
C203H201F22N21O12 — CID 160836448
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one
SMILESO=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cc1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cn1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)N1CCCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCCC1
InChIInChI=1S/C35H35F4N3O2.C34H34F4N4O2.C34H33F4N3O2.C34H34F3N3O2.C33H32F4N4O2.C33H33F3N4O2/c36-34-29-23-27(16-19-31(29)40-41-34)33(30(24-35(37,38)39)25-11-5-3-6-12-25)26-14-17-28(18-15-26)44-22-10-2-1-7-13-32(43)42-20-8-4-9-21-42;35-33-27-21-25(14-16-29(27)40-41-33)32(28(22-34(36,37)38)24-11-5-3-6-12-24)26-15-17-30(39-23-26)44-20-10-2-1-7-13-31(43)42-18-8-4-9-19-42;35-33-28-22-26(15-18-30(28)39-40-33)32(29(23-34(36,37)38)24-10-4-3-5-11-24)25-13-16-27(17-14-25)43-21-9-2-1-6-12-31(42)41-19-7-8-20-41;35-34(36,37)23-30(25-10-4-3-5-11-25)33(27-15-18-31-28(22-27)24-38-39-31)26-13-16-29(17-14-26)42-21-9-2-1-6-12-32(41)40-19-7-8-20-40;34-32-26-20-24(13-15-28(26)39-40-32)31(27(21-33(35,36)37)23-10-4-3-5-11-23)25-14-16-29(38-22-25)43-19-9-2-1-6-12-30(42)41-17-7-8-18-41;34-33(35,36)21-28(24-10-4-3-5-11-24)32(25-13-15-29-27(20-25)23-38-39-29)26-14-16-30(37-22-26)42-19-9-2-1-6-12-31(41)40-17-7-8-18-40/h3,5-7,11-19,23H,1-2,4,8-10,20-22,24H2,(H,40,41);3,5-7,11-17,21,23H,1-2,4,8-10,18-20,22H2,(H,40,41);3-6,10-18,22H,1-2,7-9,19-21,23H2,(H,39,40);3-6,10-18,22,24H,1-2,7-9,19-21,23H2,(H,38,39);3-6,10-16,20,22H,1-2,7-9,17-19,21H2,(H,39,40);3-6,10-16,20,22-23H,1-2,7-9,17-19,21H2,(H,38,39)/b13-7+,33-30+;13-7+,32-28-;12-6+,32-29+;12-6+,33-30+;12-6+,31-27-;12-6+,32-28-
InChIKeySHLWPPYOQQOGEH-KQPHFCEISA-N
MW3544.93 g/mol
LogP48.73
Rot. Bonds66
About (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one
(E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one (PubChem CID 160836448) has the molecular formula C203H201F22N21O12 and a molecular weight of 3544.93 g/mol. Its IUPAC name is (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one |
|---|---|
| PubChem CID | 160836448 |
| Molecular Formula | C203H201F22N21O12 |
| Molecular Weight | 3544.93 g/mol |
| Exact Mass | 3542.54 |
| IUPAC Name | (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one |
| SMILES | O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cc1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cn1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)N1CCCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCCC1 |
| InChI | InChI=1S/C35H35F4N3O2.C34H34F4N4O2.C34H33F4N3O2.C34H34F3N3O2.C33H32F4N4O2.C33H33F3N4O2/c36-34-29-23-27(16-19-31(29)40-41-34)33(30(24-35(37,38)39)25-11-5-3-6-12-25)26-14-17-28(18-15-26)44-22-10-2-1-7-13-32(43)42-20-8-4-9-21-42;35-33-27-21-25(14-16-29(27)40-41-33)32(28(22-34(36,37)38)24-11-5-3-6-12-24)26-15-17-30(39-23-26)44-20-10-2-1-7-13-31(43)42-18-8-4-9-19-42;35-33-28-22-26(15-18-30(28)39-40-33)32(29(23-34(36,37)38)24-10-4-3-5-11-24)25-13-16-27(17-14-25)43-21-9-2-1-6-12-31(42)41-19-7-8-20-41;35-34(36,37)23-30(25-10-4-3-5-11-25)33(27-15-18-31-28(22-27)24-38-39-31)26-13-16-29(17-14-26)42-21-9-2-1-6-12-32(41)40-19-7-8-20-40;34-32-26-20-24(13-15-28(26)39-40-32)31(27(21-33(35,36)37)23-10-4-3-5-11-23)25-14-16-29(38-22-25)43-19-9-2-1-6-12-30(42)41-17-7-8-18-41;34-33(35,36)21-28(24-10-4-3-5-11-24)32(25-13-15-29-27(20-25)23-38-39-29)26-14-16-30(37-22-26)42-19-9-2-1-6-12-31(41)40-17-7-8-18-40/h3,5-7,11-19,23H,1-2,4,8-10,20-22,24H2,(H,40,41);3,5-7,11-17,21,23H,1-2,4,8-10,18-20,22H2,(H,40,41);3-6,10-18,22H,1-2,7-9,19-21,23H2,(H,39,40);3-6,10-18,22,24H,1-2,7-9,19-21,23H2,(H,38,39);3-6,10-16,20,22H,1-2,7-9,17-19,21H2,(H,39,40);3-6,10-16,20,22-23H,1-2,7-9,17-19,21H2,(H,38,39)/b13-7+,33-30+;13-7+,32-28-;12-6+,32-29+;12-6+,33-30+;12-6+,31-27-;12-6+,32-28- |
| InChIKey | SHLWPPYOQQOGEH-KQPHFCEISA-N |
| XLogP | 48.73 |
| TPSA | 387.99 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 66 |
| Heavy Atoms | 258 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3544.93 |
| LogP ≤ 5 | 48.73 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one?
The IUPAC name of (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one (CID 160836448) is (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one.
What is the SMILES notation for (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one?
The canonical SMILES for (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one is O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cc1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ncc3c2)cn1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cc1)N1CCCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCC1.O=C(/C=C/CCCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1)N1CCCCC1.
What is the InChIKey of (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one?
The InChIKey is SHLWPPYOQQOGEH-KQPHFCEISA-N. The full InChI is InChI=1S/C35H35F4N3O2.C34H34F4N4O2.C34H33F4N3O2.C34H34F3N3O2.C33H32F4N4O2.C33H33F3N4O2/c36-34-29-23-27(16-19-31(29)40-41-34)33(30(24-35(37,38)39)25-11-5-3-6-12-25)26-14-17-28(18-15-26)44-22-10-2-1-7-13-32(43)42-20-8-4-9-21-42;35-33-27-21-25(14-16-29(27)40-41-33)32(28(22-34(36,37)38)24-11-5-3-6-12-24)26-15-17-30(39-23-26)44-20-10-2-1-7-13-31(43)42-18-8-4-9-19-42;35-33-28-22-26(15-18-30(28)39-40-33)32(29(23-34(36,37)38)24-10-4-3-5-11-24)25-13-16-27(17-14-25)43-21-9-2-1-6-12-31(42)41-19-7-8-20-41;35-34(36,37)23-30(25-10-4-3-5-11-25)33(27-15-18-31-28(22-27)24-38-39-31)26-13-16-29(17-14-26)42-21-9-2-1-6-12-32(41)40-19-7-8-20-40;34-32-26-20-24(13-15-28(26)39-40-32)31(27(21-33(35,36)37)23-10-4-3-5-11-23)25-14-16-29(38-22-25)43-19-9-2-1-6-12-30(42)41-17-7-8-18-41;34-33(35,36)21-28(24-10-4-3-5-11-24)32(25-13-15-29-27(20-25)23-38-39-29)26-14-16-30(37-22-26)42-19-9-2-1-6-12-31(41)40-17-7-8-18-40/h3,5-7,11-19,23H,1-2,4,8-10,20-22,24H2,(H,40,41);3,5-7,11-17,21,23H,1-2,4,8-10,18-20,22H2,(H,40,41);3-6,10-18,22H,1-2,7-9,19-21,23H2,(H,39,40);3-6,10-18,22,24H,1-2,7-9,19-21,23H2,(H,38,39);3-6,10-16,20,22H,1-2,7-9,17-19,21H2,(H,39,40);3-6,10-16,20,22-23H,1-2,7-9,17-19,21H2,(H,38,39)/b13-7+,33-30+;13-7+,32-28-;12-6+,32-29+;12-6+,33-30+;12-6+,31-27-;12-6+,32-28-.
What are the key properties of (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one?
(E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one has a molecular weight of 3544.93 g/mol, XLogP of 48.73, 66 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-piperidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-piperidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[4-[(E)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]hept-2-en-1-one;(E)-1-pyrrolidin-1-yl-7-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]hept-2-en-1-one is sourced from PubChem (CID 160836448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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