5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine

C275H170F79N9O13 — CID 158754409

IUPAC5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine
SMILESC=CCCc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.C=CCCc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCOc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CCCCOc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCOc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C32H22F9NO.C31H17F11O2.C31H17F11O.C31H15F11O.C31H22F7NO.C30H17F9N2O2.C30H21F7N2O.C30H20F7NO2.C29H19F7N2O2/c1-2-3-4-5-20-9-13-23(42-18-20)12-8-19-6-10-21(11-7-19)22-14-25(33)30(26(34)15-22)32(40,41)43-24-16-27(35)29(28(36)17-24)31(37,38)39;1-2-3-6-43-17-11-22(34)28(23(35)12-17)16-9-20(32)19(21(33)10-16)5-4-15-7-24(36)29(25(37)8-15)31(41,42)44-18-13-26(38)30(40)27(39)14-18;2*1-2-3-4-15-7-22(34)28(23(35)8-15)17-11-20(32)19(21(33)12-17)6-5-16-9-24(36)29(25(37)10-16)31(41,42)43-18-13-26(38)30(40)27(39)14-18;1-2-3-4-5-20-9-13-23(39-18-20)12-8-19-6-10-21(11-7-19)22-14-25(32)29(26(33)15-22)31(37,38)40-24-16-27(34)30(36)28(35)17-24;1-2-3-4-18-15-40-26(41-16-18)10-7-17-5-8-19(9-6-17)20-11-22(31)27(23(32)12-20)29(35,36)42-21-13-24(33)28(25(34)14-21)43-30(37,38)39;1-2-3-4-5-19-16-38-27(39-17-19)11-8-18-6-9-20(10-7-18)21-12-23(31)28(24(32)13-21)30(36,37)40-22-14-25(33)29(35)26(34)15-22;1-2-3-12-39-22-11-10-21(38-17-22)9-6-18-4-7-19(8-5-18)20-13-24(31)28(25(32)14-20)30(36,37)40-23-15-26(33)29(35)27(34)16-23;1-2-3-10-39-21-15-37-26(38-16-21)9-6-17-4-7-18(8-5-17)19-11-22(30)27(23(31)12-19)29(35,36)40-20-13-24(32)28(34)25(33)14-20/h6-7,9-11,13-18H,2-5H2,1H3;7-14H,2-3,6H2,1H3;7-14H,2-4H2,1H3;2,7-14H,1,3-4H2;6-7,9-11,13-18H,2-5H2,1H3;2,5-6,8-9,11-16H,1,3-4H2;6-7,9-10,12-17H,2-5H2,1H3;4-5,7-8,10-11,13-17H,2-3,12H2,1H3;4-5,7-8,11-16H,2-3,10H2,1H3
InChIKeyINWPALYSSPGSIU-UHFFFAOYSA-N
MW5309.28 g/mol
LogP78.37
Rot. Bonds70

About 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine

5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine (PubChem CID 158754409) has the molecular formula C275H170F79N9O13 and a molecular weight of 5309.28 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine
PubChem CID158754409
Molecular FormulaC275H170F79N9O13
Molecular Weight5309.28 g/mol
Exact Mass5306.17
IUPAC Name5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine
SMILESC=CCCc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.C=CCCc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCOc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CCCCOc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCOc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C32H22F9NO.C31H17F11O2.C31H17F11O.C31H15F11O.C31H22F7NO.C30H17F9N2O2.C30H21F7N2O.C30H20F7NO2.C29H19F7N2O2/c1-2-3-4-5-20-9-13-23(42-18-20)12-8-19-6-10-21(11-7-19)22-14-25(33)30(26(34)15-22)32(40,41)43-24-16-27(35)29(28(36)17-24)31(37,38)39;1-2-3-6-43-17-11-22(34)28(23(35)12-17)16-9-20(32)19(21(33)10-16)5-4-15-7-24(36)29(25(37)8-15)31(41,42)44-18-13-26(38)30(40)27(39)14-18;2*1-2-3-4-15-7-22(34)28(23(35)8-15)17-11-20(32)19(21(33)12-17)6-5-16-9-24(36)29(25(37)10-16)31(41,42)43-18-13-26(38)30(40)27(39)14-18;1-2-3-4-5-20-9-13-23(39-18-20)12-8-19-6-10-21(11-7-19)22-14-25(32)29(26(33)15-22)31(37,38)40-24-16-27(34)30(36)28(35)17-24;1-2-3-4-18-15-40-26(41-16-18)10-7-17-5-8-19(9-6-17)20-11-22(31)27(23(32)12-20)29(35,36)42-21-13-24(33)28(25(34)14-21)43-30(37,38)39;1-2-3-4-5-19-16-38-27(39-17-19)11-8-18-6-9-20(10-7-18)21-12-23(31)28(24(32)13-21)30(36,37)40-22-14-25(33)29(35)26(34)15-22;1-2-3-12-39-22-11-10-21(38-17-22)9-6-18-4-7-19(8-5-18)20-13-24(31)28(25(32)14-20)30(36,37)40-23-15-26(33)29(35)27(34)16-23;1-2-3-10-39-21-15-37-26(38-16-21)9-6-17-4-7-18(8-5-17)19-11-22(30)27(23(31)12-19)29(35,36)40-20-13-24(32)28(34)25(33)14-20/h6-7,9-11,13-18H,2-5H2,1H3;7-14H,2-3,6H2,1H3;7-14H,2-4H2,1H3;2,7-14H,1,3-4H2;6-7,9-11,13-18H,2-5H2,1H3;2,5-6,8-9,11-16H,1,3-4H2;6-7,9-10,12-17H,2-5H2,1H3;4-5,7-8,10-11,13-17H,2-3,12H2,1H3;4-5,7-8,11-16H,2-3,10H2,1H3
InChIKeyINWPALYSSPGSIU-UHFFFAOYSA-N
XLogP78.37
TPSA236.00 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds70
Heavy Atoms376
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005309.28
LogP ≤ 578.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine with MolForge

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What is the IUPAC name of 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine?
The IUPAC name of 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine (CID 158754409) is 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine?
The canonical SMILES for 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine is C=CCCc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.C=CCCc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCOc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CCCCOc1ccc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCOc1cnc(C#Cc2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1cc(F)c(-c2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine?
The InChIKey is INWPALYSSPGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F9NO.C31H17F11O2.C31H17F11O.C31H15F11O.C31H22F7NO.C30H17F9N2O2.C30H21F7N2O.C30H20F7NO2.C29H19F7N2O2/c1-2-3-4-5-20-9-13-23(42-18-20)12-8-19-6-10-21(11-7-19)22-14-25(33)30(26(34)15-22)32(40,41)43-24-16-27(35)29(28(36)17-24)31(37,38)39;1-2-3-6-43-17-11-22(34)28(23(35)12-17)16-9-20(32)19(21(33)10-16)5-4-15-7-24(36)29(25(37)8-15)31(41,42)44-18-13-26(38)30(40)27(39)14-18;2*1-2-3-4-15-7-22(34)28(23(35)8-15)17-11-20(32)19(21(33)12-17)6-5-16-9-24(36)29(25(37)10-16)31(41,42)43-18-13-26(38)30(40)27(39)14-18;1-2-3-4-5-20-9-13-23(39-18-20)12-8-19-6-10-21(11-7-19)22-14-25(32)29(26(33)15-22)31(37,38)40-24-16-27(34)30(36)28(35)17-24;1-2-3-4-18-15-40-26(41-16-18)10-7-17-5-8-19(9-6-17)20-11-22(31)27(23(32)12-20)29(35,36)42-21-13-24(33)28(25(34)14-21)43-30(37,38)39;1-2-3-4-5-19-16-38-27(39-17-19)11-8-18-6-9-20(10-7-18)21-12-23(31)28(24(32)13-21)30(36,37)40-22-14-25(33)29(35)26(34)15-22;1-2-3-12-39-22-11-10-21(38-17-22)9-6-18-4-7-19(8-5-18)20-13-24(31)28(25(32)14-20)30(36,37)40-23-15-26(33)29(35)27(34)16-23;1-2-3-10-39-21-15-37-26(38-16-21)9-6-17-4-7-18(8-5-17)19-11-22(30)27(23(31)12-19)29(35,36)40-20-13-24(32)28(34)25(33)14-20/h6-7,9-11,13-18H,2-5H2,1H3;7-14H,2-3,6H2,1H3;7-14H,2-4H2,1H3;2,7-14H,1,3-4H2;6-7,9-11,13-18H,2-5H2,1H3;2,5-6,8-9,11-16H,1,3-4H2;6-7,9-10,12-17H,2-5H2,1H3;4-5,7-8,10-11,13-17H,2-3,12H2,1H3;4-5,7-8,11-16H,2-3,10H2,1H3.
What are the key properties of 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine?
5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine has a molecular weight of 5309.28 g/mol, XLogP of 78.37, 70 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-but-3-enyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyridine;5-butoxy-2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[2-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyridine;2-[2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]ethynyl]-5-pentylpyrimidine is sourced from PubChem (CID 158754409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).