5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C233H242F10N20O24 — CID 161004296

IUPAC5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(C(F)(F)F)cc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6F)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H49F3N4O5.C47H49FN4O5.C47H51FN4O4.C46H47F3N4O5.C45H46F2N4O5/c1-29-2-21-43(45(57)52-29)55-46(58)41-19-12-35(27-42(41)47(55)59)54-24-22-53(23-25-54)28-30-3-14-37(15-4-30)60-38-16-7-32(8-17-38)44-39(18-9-33-26-36(56)13-20-40(33)44)31-5-10-34(11-6-31)48(49,50)51;1-29-2-21-43(45(54)49-29)52-46(55)41-19-12-35(27-42(41)47(52)56)51-24-22-50(23-25-51)28-30-3-14-37(15-4-30)57-38-16-7-32(8-17-38)44-39(31-5-10-34(48)11-6-31)18-9-33-26-36(53)13-20-40(33)44;1-30-2-21-44(46(54)49-30)52-29-35-26-37(12-19-43(35)47(52)55)51-24-22-50(23-25-51)28-31-3-14-39(15-4-31)56-40-16-7-33(8-17-40)45-41(32-5-10-36(48)11-6-32)18-9-34-27-38(53)13-20-42(34)45;1-29-5-20-41(43(55)50-29)53-44(56)39-18-13-34(28-40(39)45(53)57)52-24-22-51(23-25-52)21-3-2-4-26-58-36-15-8-31(9-16-36)42-37(17-10-32-27-35(54)14-19-38(32)42)30-6-11-33(12-7-30)46(47,48)49;1-28-5-18-41(43(53)48-28)51-44(54)38-16-10-32(27-39(38)45(51)55)50-22-20-49(21-23-50)19-3-2-4-24-56-34-12-6-29(7-13-34)42-35-17-11-33(52)25-30(35)8-14-37(42)36-15-9-31(46)26-40(36)47/h5-8,10-13,16-17,19-20,26-27,30,37,39,43-44,56H,1-4,9,14-15,18,21-25,28H2,(H,52,57);5-8,10-13,16-17,19-20,26-27,30,37,39,43-44,53H,1-4,9,14-15,18,21-25,28H2,(H,49,54);5-8,10-13,16-17,19-20,26-27,31,39,41,44-45,53H,1-4,9,14-15,18,21-25,28-29H2,(H,49,54);6-9,11-16,18-19,27-28,37,41-42,54H,1-5,10,17,20-26H2,(H,50,55);6-7,9-13,15-17,25-27,37,41-42,52H,1-5,8,14,18-24H2,(H,48,53)/t2*30?,37?,39-,43?,44+;31?,39?,41-,44?,45+;37-,41?,42+;37-,41?,42-/m11111/s1
InChIKeyTWHLJHCXHONPIW-JMIFUHCUSA-N
MW3896.59 g/mol
LogP39.19
Rot. Bonds46

About 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 161004296) has the molecular formula C233H242F10N20O24 and a molecular weight of 3896.59 g/mol. Its IUPAC name is 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID161004296
Molecular FormulaC233H242F10N20O24
Molecular Weight3896.59 g/mol
Exact Mass3893.82
IUPAC Name5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(C(F)(F)F)cc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6F)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H49F3N4O5.C47H49FN4O5.C47H51FN4O4.C46H47F3N4O5.C45H46F2N4O5/c1-29-2-21-43(45(57)52-29)55-46(58)41-19-12-35(27-42(41)47(55)59)54-24-22-53(23-25-54)28-30-3-14-37(15-4-30)60-38-16-7-32(8-17-38)44-39(18-9-33-26-36(56)13-20-40(33)44)31-5-10-34(11-6-31)48(49,50)51;1-29-2-21-43(45(54)49-29)52-46(55)41-19-12-35(27-42(41)47(52)56)51-24-22-50(23-25-51)28-30-3-14-37(15-4-30)57-38-16-7-32(8-17-38)44-39(31-5-10-34(48)11-6-31)18-9-33-26-36(53)13-20-40(33)44;1-30-2-21-44(46(54)49-30)52-29-35-26-37(12-19-43(35)47(52)55)51-24-22-50(23-25-51)28-31-3-14-39(15-4-31)56-40-16-7-33(8-17-40)45-41(32-5-10-36(48)11-6-32)18-9-34-27-38(53)13-20-42(34)45;1-29-5-20-41(43(55)50-29)53-44(56)39-18-13-34(28-40(39)45(53)57)52-24-22-51(23-25-52)21-3-2-4-26-58-36-15-8-31(9-16-36)42-37(17-10-32-27-35(54)14-19-38(32)42)30-6-11-33(12-7-30)46(47,48)49;1-28-5-18-41(43(53)48-28)51-44(54)38-16-10-32(27-39(38)45(51)55)50-22-20-49(21-23-50)19-3-2-4-24-56-34-12-6-29(7-13-34)42-35-17-11-33(52)25-30(35)8-14-37(42)36-15-9-31(46)26-40(36)47/h5-8,10-13,16-17,19-20,26-27,30,37,39,43-44,56H,1-4,9,14-15,18,21-25,28H2,(H,52,57);5-8,10-13,16-17,19-20,26-27,30,37,39,43-44,53H,1-4,9,14-15,18,21-25,28H2,(H,49,54);5-8,10-13,16-17,19-20,26-27,31,39,41,44-45,53H,1-4,9,14-15,18,21-25,28-29H2,(H,49,54);6-9,11-16,18-19,27-28,37,41-42,54H,1-5,10,17,20-26H2,(H,50,55);6-7,9-13,15-17,25-27,37,41-42,52H,1-5,8,14,18-24H2,(H,48,53)/t2*30?,37?,39-,43?,44+;31?,39?,41-,44?,45+;37-,41?,42+;37-,41?,42-/m11111/s1
InChIKeyTWHLJHCXHONPIW-JMIFUHCUSA-N
XLogP39.19
TPSA495.03 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds46
Heavy Atoms287
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003896.59
LogP ≤ 539.19
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Analyze 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 161004296) is 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(C(F)(F)F)cc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6F)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is TWHLJHCXHONPIW-JMIFUHCUSA-N. The full InChI is InChI=1S/C48H49F3N4O5.C47H49FN4O5.C47H51FN4O4.C46H47F3N4O5.C45H46F2N4O5/c1-29-2-21-43(45(57)52-29)55-46(58)41-19-12-35(27-42(41)47(55)59)54-24-22-53(23-25-54)28-30-3-14-37(15-4-30)60-38-16-7-32(8-17-38)44-39(18-9-33-26-36(56)13-20-40(33)44)31-5-10-34(11-6-31)48(49,50)51;1-29-2-21-43(45(54)49-29)52-46(55)41-19-12-35(27-42(41)47(52)56)51-24-22-50(23-25-51)28-30-3-14-37(15-4-30)57-38-16-7-32(8-17-38)44-39(31-5-10-34(48)11-6-31)18-9-33-26-36(53)13-20-40(33)44;1-30-2-21-44(46(54)49-30)52-29-35-26-37(12-19-43(35)47(52)55)51-24-22-50(23-25-51)28-31-3-14-39(15-4-31)56-40-16-7-33(8-17-40)45-41(32-5-10-36(48)11-6-32)18-9-34-27-38(53)13-20-42(34)45;1-29-5-20-41(43(55)50-29)53-44(56)39-18-13-34(28-40(39)45(53)57)52-24-22-51(23-25-52)21-3-2-4-26-58-36-15-8-31(9-16-36)42-37(17-10-32-27-35(54)14-19-38(32)42)30-6-11-33(12-7-30)46(47,48)49;1-28-5-18-41(43(53)48-28)51-44(54)38-16-10-32(27-39(38)45(51)55)50-22-20-49(21-23-50)19-3-2-4-24-56-34-12-6-29(7-13-34)42-35-17-11-33(52)25-30(35)8-14-37(42)36-15-9-31(46)26-40(36)47/h5-8,10-13,16-17,19-20,26-27,30,37,39,43-44,56H,1-4,9,14-15,18,21-25,28H2,(H,52,57);5-8,10-13,16-17,19-20,26-27,30,37,39,43-44,53H,1-4,9,14-15,18,21-25,28H2,(H,49,54);5-8,10-13,16-17,19-20,26-27,31,39,41,44-45,53H,1-4,9,14-15,18,21-25,28-29H2,(H,49,54);6-9,11-16,18-19,27-28,37,41-42,54H,1-5,10,17,20-26H2,(H,50,55);6-7,9-13,15-17,25-27,37,41-42,52H,1-5,8,14,18-24H2,(H,48,53)/t2*30?,37?,39-,43?,44+;31?,39?,41-,44?,45+;37-,41?,42+;37-,41?,42-/m11111/s1.
What are the key properties of 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 3896.59 g/mol, XLogP of 39.19, 46 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 161004296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).