5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine

C277H179F69N6O12 — CID 158839433

IUPAC5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine
SMILESC=CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.C=CCOc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1cnc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C32H21F9O.C32H23F7O.C31H20F9NO.C31H22F7NO.C31H21F7O2.C31H19F7O.C30H17F9N2O2.C30H17F7O2.C29H19F7N2O/c1-2-3-4-19-5-8-21(9-6-19)23-12-14-25(27(34)17-23)32(40,41)42-24-13-11-22(26(33)18-24)10-7-20-15-28(35)30(29(36)16-20)31(37,38)39;1-2-3-4-5-20-6-9-22(10-7-20)24-13-15-26(28(34)18-24)32(38,39)40-25-14-12-23(27(33)19-25)11-8-21-16-29(35)31(37)30(36)17-21;1-2-3-4-18-6-12-28(41-17-18)20-7-9-21(10-8-20)31(39,40)42-22-15-24(32)23(25(33)16-22)11-5-19-13-26(34)29(27(35)14-19)30(36,37)38;1-2-3-4-5-19-7-13-29(39-18-19)21-8-10-22(11-9-21)31(37,38)40-23-16-25(32)24(26(33)17-23)12-6-20-14-27(34)30(36)28(35)15-20;1-2-3-14-39-23-10-6-20(7-11-23)22-9-13-25(27(33)17-22)31(37,38)40-24-12-8-21(26(32)18-24)5-4-19-15-28(34)30(36)29(35)16-19;1-2-3-4-19-5-8-21(9-6-19)23-12-14-25(27(33)17-23)31(37,38)39-24-13-11-22(26(32)18-24)10-7-20-15-28(34)30(36)29(35)16-20;1-2-3-4-18-15-40-28(41-16-18)19-6-8-20(9-7-19)29(35,36)42-21-13-23(31)22(24(32)14-21)10-5-17-11-25(33)27(26(34)12-17)43-30(37,38)39;1-2-13-38-22-9-5-19(6-10-22)21-8-12-24(26(32)16-21)30(36,37)39-23-11-7-20(25(31)17-23)4-3-18-14-27(33)29(35)28(34)15-18;1-2-3-4-18-15-37-28(38-16-18)19-6-8-20(9-7-19)29(35,36)39-21-13-23(30)22(24(31)14-21)10-5-17-11-25(32)27(34)26(33)12-17/h5-6,8-9,11-18H,2-4H2,1H3;6-7,9-10,12-19H,2-5H2,1H3;6-10,12-17H,2-4H2,1H3;7-11,13-18H,2-5H2,1H3;6-13,15-18H,2-3,14H2,1H3;2,5-6,8-9,11-18H,1,3-4H2;2,6-9,11-16H,1,3-4H2;2,5-12,14-17H,1,13H2;6-9,11-16H,2-4H2,1H3
InChIKeyIYAXMAMGYLUEQC-UHFFFAOYSA-N
MW5094.37 g/mol
LogP78.56
Rot. Bonds67

About 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine

5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine (PubChem CID 158839433) has the molecular formula C277H179F69N6O12 and a molecular weight of 5094.37 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine
PubChem CID158839433
Molecular FormulaC277H179F69N6O12
Molecular Weight5094.37 g/mol
Exact Mass5091.25
IUPAC Name5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine
SMILESC=CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.C=CCOc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1cnc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C32H21F9O.C32H23F7O.C31H20F9NO.C31H22F7NO.C31H21F7O2.C31H19F7O.C30H17F9N2O2.C30H17F7O2.C29H19F7N2O/c1-2-3-4-19-5-8-21(9-6-19)23-12-14-25(27(34)17-23)32(40,41)42-24-13-11-22(26(33)18-24)10-7-20-15-28(35)30(29(36)16-20)31(37,38)39;1-2-3-4-5-20-6-9-22(10-7-20)24-13-15-26(28(34)18-24)32(38,39)40-25-14-12-23(27(33)19-25)11-8-21-16-29(35)31(37)30(36)17-21;1-2-3-4-18-6-12-28(41-17-18)20-7-9-21(10-8-20)31(39,40)42-22-15-24(32)23(25(33)16-22)11-5-19-13-26(34)29(27(35)14-19)30(36,37)38;1-2-3-4-5-19-7-13-29(39-18-19)21-8-10-22(11-9-21)31(37,38)40-23-16-25(32)24(26(33)17-23)12-6-20-14-27(34)30(36)28(35)15-20;1-2-3-14-39-23-10-6-20(7-11-23)22-9-13-25(27(33)17-22)31(37,38)40-24-12-8-21(26(32)18-24)5-4-19-15-28(34)30(36)29(35)16-19;1-2-3-4-19-5-8-21(9-6-19)23-12-14-25(27(33)17-23)31(37,38)39-24-13-11-22(26(32)18-24)10-7-20-15-28(34)30(36)29(35)16-20;1-2-3-4-18-15-40-28(41-16-18)19-6-8-20(9-7-19)29(35,36)42-21-13-23(31)22(24(32)14-21)10-5-17-11-25(33)27(26(34)12-17)43-30(37,38)39;1-2-13-38-22-9-5-19(6-10-22)21-8-12-24(26(32)16-21)30(36,37)39-23-11-7-20(25(31)17-23)4-3-18-14-27(33)29(35)28(34)15-18;1-2-3-4-18-15-37-28(38-16-18)19-6-8-20(9-7-19)29(35,36)39-21-13-23(30)22(24(31)14-21)10-5-17-11-25(32)27(34)26(33)12-17/h5-6,8-9,11-18H,2-4H2,1H3;6-7,9-10,12-19H,2-5H2,1H3;6-10,12-17H,2-4H2,1H3;7-11,13-18H,2-5H2,1H3;6-13,15-18H,2-3,14H2,1H3;2,5-6,8-9,11-18H,1,3-4H2;2,6-9,11-16H,1,3-4H2;2,5-12,14-17H,1,13H2;6-9,11-16H,2-4H2,1H3
InChIKeyIYAXMAMGYLUEQC-UHFFFAOYSA-N
XLogP78.56
TPSA188.10 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds67
Heavy Atoms364
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005094.37
LogP ≤ 578.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine?
The IUPAC name of 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine (CID 158839433) is 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine.
What is the SMILES notation for 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine?
The canonical SMILES for 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine is C=CCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.C=CCOc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1ccc(-c2ccc(C(F)(F)Oc3ccc(C#Cc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1cnc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine?
The InChIKey is IYAXMAMGYLUEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F9O.C32H23F7O.C31H20F9NO.C31H22F7NO.C31H21F7O2.C31H19F7O.C30H17F9N2O2.C30H17F7O2.C29H19F7N2O/c1-2-3-4-19-5-8-21(9-6-19)23-12-14-25(27(34)17-23)32(40,41)42-24-13-11-22(26(33)18-24)10-7-20-15-28(35)30(29(36)16-20)31(37,38)39;1-2-3-4-5-20-6-9-22(10-7-20)24-13-15-26(28(34)18-24)32(38,39)40-25-14-12-23(27(33)19-25)11-8-21-16-29(35)31(37)30(36)17-21;1-2-3-4-18-6-12-28(41-17-18)20-7-9-21(10-8-20)31(39,40)42-22-15-24(32)23(25(33)16-22)11-5-19-13-26(34)29(27(35)14-19)30(36,37)38;1-2-3-4-5-19-7-13-29(39-18-19)21-8-10-22(11-9-21)31(37,38)40-23-16-25(32)24(26(33)17-23)12-6-20-14-27(34)30(36)28(35)15-20;1-2-3-14-39-23-10-6-20(7-11-23)22-9-13-25(27(33)17-22)31(37,38)40-24-12-8-21(26(32)18-24)5-4-19-15-28(34)30(36)29(35)16-19;1-2-3-4-19-5-8-21(9-6-19)23-12-14-25(27(33)17-23)31(37,38)39-24-13-11-22(26(32)18-24)10-7-20-15-28(34)30(36)29(35)16-20;1-2-3-4-18-15-40-28(41-16-18)19-6-8-20(9-7-19)29(35,36)42-21-13-23(31)22(24(32)14-21)10-5-17-11-25(33)27(26(34)12-17)43-30(37,38)39;1-2-13-38-22-9-5-19(6-10-22)21-8-12-24(26(32)16-21)30(36,37)39-23-11-7-20(25(31)17-23)4-3-18-14-27(33)29(35)28(34)15-18;1-2-3-4-18-15-37-28(38-16-18)19-6-8-20(9-7-19)29(35,36)39-21-13-23(30)22(24(31)14-21)10-5-17-11-25(32)27(34)26(33)12-17/h5-6,8-9,11-18H,2-4H2,1H3;6-7,9-10,12-19H,2-5H2,1H3;6-10,12-17H,2-4H2,1H3;7-11,13-18H,2-5H2,1H3;6-13,15-18H,2-3,14H2,1H3;2,5-6,8-9,11-18H,1,3-4H2;2,6-9,11-16H,1,3-4H2;2,5-12,14-17H,1,13H2;6-9,11-16H,2-4H2,1H3.
What are the key properties of 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine?
5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine has a molecular weight of 5094.37 g/mol, XLogP of 78.56, 67 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-but-3-enylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[[4-(4-butoxyphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-butyl-2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]pyridine;5-butyl-2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]pyrimidine;5-[2-[4-[[4-(4-butylphenyl)-2-fluorophenyl]-difluoromethoxy]-2-fluorophenyl]ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;5-[2-[4-[difluoro-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]methoxy]-2-fluorophenyl]ethynyl]-1,2,3-trifluorobenzene;2-[4-[[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]-difluoromethyl]phenyl]-5-pentylpyridine is sourced from PubChem (CID 158839433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).