5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine

C276H170F76N6O11 — CID 158721501

IUPAC5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine
SMILESC/C=C/CCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCOc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C32H22F8O.C32H20F8O.C31H19F10NO.C31H20F8O.C31H18F8O.C30H16F10N2O2.C30H20F8N2O.C30H19F8NO.C29H16F8O2/c2*1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-14-26(34)30(27(35)15-21)32(39,40)41-23-12-13-24(25(33)18-23)22-16-28(36)31(38)29(37)17-22;1-2-3-4-18-6-9-20(42-16-18)8-5-17-7-10-22(23(32)11-17)31(40,41)43-21-14-24(33)28(25(34)15-21)19-12-26(35)29(27(36)13-19)30(37,38)39;2*1-2-3-4-18-5-7-19(8-6-18)9-10-20-13-25(33)29(26(34)14-20)31(38,39)40-22-11-12-23(24(32)17-22)21-15-27(35)30(37)28(36)16-21;1-2-3-4-17-14-41-26(42-15-17)8-6-16-5-7-20(21(31)9-16)29(36,37)43-19-12-22(32)27(23(33)13-19)18-10-24(34)28(25(35)11-18)44-30(38,39)40;1-2-3-4-5-18-15-39-27(40-16-18)9-7-17-6-8-21(22(31)10-17)30(37,38)41-20-13-23(32)28(24(33)14-20)19-11-25(34)29(36)26(35)12-19;1-2-3-4-18-6-9-20(39-16-18)8-5-17-7-10-22(23(31)11-17)30(37,38)40-21-14-24(32)28(25(33)15-21)19-12-26(34)29(36)27(35)13-19;1-2-38-19-7-5-16(6-8-19)3-4-17-11-23(31)27(24(32)12-17)29(36,37)39-20-9-10-21(22(30)15-20)18-13-25(33)28(35)26(34)14-18/h6-9,12-18H,2-5H2,1H3;2-3,6-9,12-18H,4-5H2,1H3;6-7,9-16H,2-4H2,1H3;5-8,11-17H,2-4H2,1H3;2,5-8,11-17H,1,3-4H2;2,5,7,9-15H,1,3-4H2;6,8,10-16H,2-5H2,1H3;6-7,9-16H,2-4H2,1H3;5-15H,2H2,1H3/b;3-2+;;;;;;;
InChIKeyIJYYNMNPKCRIPG-LPMLXAGBSA-N
MW5190.28 g/mol
LogP79.09
Rot. Bonds65

About 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine

5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine (PubChem CID 158721501) has the molecular formula C276H170F76N6O11 and a molecular weight of 5190.28 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine
PubChem CID158721501
Molecular FormulaC276H170F76N6O11
Molecular Weight5190.28 g/mol
Exact Mass5187.17
IUPAC Name5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine
SMILESC/C=C/CCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCOc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C32H22F8O.C32H20F8O.C31H19F10NO.C31H20F8O.C31H18F8O.C30H16F10N2O2.C30H20F8N2O.C30H19F8NO.C29H16F8O2/c2*1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-14-26(34)30(27(35)15-21)32(39,40)41-23-12-13-24(25(33)18-23)22-16-28(36)31(38)29(37)17-22;1-2-3-4-18-6-9-20(42-16-18)8-5-17-7-10-22(23(32)11-17)31(40,41)43-21-14-24(33)28(25(34)15-21)19-12-26(35)29(27(36)13-19)30(37,38)39;2*1-2-3-4-18-5-7-19(8-6-18)9-10-20-13-25(33)29(26(34)14-20)31(38,39)40-22-11-12-23(24(32)17-22)21-15-27(35)30(37)28(36)16-21;1-2-3-4-17-14-41-26(42-15-17)8-6-16-5-7-20(21(31)9-16)29(36,37)43-19-12-22(32)27(23(33)13-19)18-10-24(34)28(25(35)11-18)44-30(38,39)40;1-2-3-4-5-18-15-39-27(40-16-18)9-7-17-6-8-21(22(31)10-17)30(37,38)41-20-13-23(32)28(24(33)14-20)19-11-25(34)29(36)26(35)12-19;1-2-3-4-18-6-9-20(39-16-18)8-5-17-7-10-22(23(31)11-17)30(37,38)40-21-14-24(32)28(25(33)15-21)19-12-26(34)29(36)27(35)13-19;1-2-38-19-7-5-16(6-8-19)3-4-17-11-23(31)27(24(32)12-17)29(36,37)39-20-9-10-21(22(30)15-20)18-13-25(33)28(35)26(34)14-18/h6-9,12-18H,2-5H2,1H3;2-3,6-9,12-18H,4-5H2,1H3;6-7,9-16H,2-4H2,1H3;5-8,11-17H,2-4H2,1H3;2,5-8,11-17H,1,3-4H2;2,5,7,9-15H,1,3-4H2;6,8,10-16H,2-5H2,1H3;6-7,9-16H,2-4H2,1H3;5-15H,2H2,1H3/b;3-2+;;;;;;;
InChIKeyIJYYNMNPKCRIPG-LPMLXAGBSA-N
XLogP79.09
TPSA178.87 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds65
Heavy Atoms369
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005190.28
LogP ≤ 579.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine?
The IUPAC name of 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine (CID 158721501) is 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine.
What is the SMILES notation for 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine?
The canonical SMILES for 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine is C/C=C/CCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCOc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine?
The InChIKey is IJYYNMNPKCRIPG-LPMLXAGBSA-N. The full InChI is InChI=1S/C32H22F8O.C32H20F8O.C31H19F10NO.C31H20F8O.C31H18F8O.C30H16F10N2O2.C30H20F8N2O.C30H19F8NO.C29H16F8O2/c2*1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-14-26(34)30(27(35)15-21)32(39,40)41-23-12-13-24(25(33)18-23)22-16-28(36)31(38)29(37)17-22;1-2-3-4-18-6-9-20(42-16-18)8-5-17-7-10-22(23(32)11-17)31(40,41)43-21-14-24(33)28(25(34)15-21)19-12-26(35)29(27(36)13-19)30(37,38)39;2*1-2-3-4-18-5-7-19(8-6-18)9-10-20-13-25(33)29(26(34)14-20)31(38,39)40-22-11-12-23(24(32)17-22)21-15-27(35)30(37)28(36)16-21;1-2-3-4-17-14-41-26(42-15-17)8-6-16-5-7-20(21(31)9-16)29(36,37)43-19-12-22(32)27(23(33)13-19)18-10-24(34)28(25(35)11-18)44-30(38,39)40;1-2-3-4-5-18-15-39-27(40-16-18)9-7-17-6-8-21(22(31)10-17)30(37,38)41-20-13-23(32)28(24(33)14-20)19-11-25(34)29(36)26(35)12-19;1-2-3-4-18-6-9-20(39-16-18)8-5-17-7-10-22(23(31)11-17)30(37,38)40-21-14-24(32)28(25(33)15-21)19-12-26(34)29(36)27(35)13-19;1-2-38-19-7-5-16(6-8-19)3-4-17-11-23(31)27(24(32)12-17)29(36,37)39-20-9-10-21(22(30)15-20)18-13-25(33)28(35)26(34)14-18/h6-9,12-18H,2-5H2,1H3;2-3,6-9,12-18H,4-5H2,1H3;6-7,9-16H,2-4H2,1H3;5-8,11-17H,2-4H2,1H3;2,5-8,11-17H,1,3-4H2;2,5,7,9-15H,1,3-4H2;6,8,10-16H,2-5H2,1H3;6-7,9-16H,2-4H2,1H3;5-15H,2H2,1H3/b;3-2+;;;;;;;.
What are the key properties of 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine?
5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine has a molecular weight of 5190.28 g/mol, XLogP of 79.09, 65 rotatable bonds, 0 hydrogen bond donors, and 17 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)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyrimidine;5-[2-(4-but-3-enylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[2-(4-butylphenyl)ethynyl]-2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluorobenzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-(4-pentylphenyl)ethynyl]benzene;2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-5-[2-(4-ethoxyphenyl)ethynyl]-1,3-difluorobenzene;2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine is sourced from PubChem (CID 158721501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).