5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

C278H173Cl3F75N7O12 — CID 159054946

IUPAC5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESC/C=C/CCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.C=CCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(Cl)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(Cl)c4)c(F)c3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CCCCCc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCOc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCOc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C32H18Cl2F8O.C32H22ClF7O.C32H21F10NO.C32H22F8O.C32H20F8O.C30H16F10N2O2.C30H20F8N2O.C29H18F8N2O2.C29H16F8O2/c1-2-3-4-18-5-8-20(9-6-18)22-12-11-21(26(35)15-22)10-7-19-13-27(36)30(28(37)14-19)32(41,42)43-23-16-24(33)29(25(34)17-23)31(38,39)40;1-2-3-4-5-19-6-9-21(10-7-19)23-13-12-22(26(34)16-23)11-8-20-14-27(35)30(28(36)15-20)32(39,40)41-24-17-25(33)31(38)29(37)18-24;1-2-3-4-5-18-7-11-28(43-17-18)21-10-9-20(23(33)14-21)8-6-19-12-24(34)30(25(35)13-19)32(41,42)44-22-15-26(36)29(27(37)16-22)31(38,39)40;2*1-2-3-4-5-19-7-12-24(27(34)14-19)22-11-10-21(26(33)16-22)9-6-20-8-13-25(28(35)15-20)32(39,40)41-23-17-29(36)31(38)30(37)18-23;1-2-3-4-17-14-41-28(42-15-17)19-8-7-18(21(31)11-19)6-5-16-9-22(32)26(23(33)10-16)29(36,37)43-20-12-24(34)27(25(35)13-20)44-30(38,39)40;1-2-3-4-5-18-15-39-29(40-16-18)20-9-8-19(22(31)12-20)7-6-17-10-23(32)27(24(33)11-17)30(37,38)41-21-13-25(34)28(36)26(35)14-21;1-2-3-8-40-20-14-38-28(39-15-20)18-7-6-17(21(30)11-18)5-4-16-9-22(31)26(23(32)10-16)29(36,37)41-19-12-24(33)27(35)25(34)13-19;1-2-38-19-8-9-21(24(31)13-19)18-7-6-17(23(30)12-18)5-3-16-4-10-22(25(32)11-16)29(36,37)39-20-14-26(33)28(35)27(34)15-20/h2,5-6,8-9,11-17H,1,3-4H2;6-7,9-10,12-18H,2-5H2,1H3;7,9-17H,2-5H2,1H3;7-8,10-18H,2-5H2,1H3;2-3,7-8,10-18H,4-5H2,1H3;2,7-15H,1,3-4H2;8-16H,2-5H2,1H3;6-7,9-15H,2-3,8H2,1H3;4,6-15H,2H2,1H3/b;;;;3-2+;;;;
InChIKeyJXSWIKGBEKWXGP-UVYHRZPPSA-N
MW5334.69 g/mol
LogP81.53
Rot. Bonds68

About 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene

5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 159054946) has the molecular formula C278H173Cl3F75N7O12 and a molecular weight of 5334.69 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID159054946
Molecular FormulaC278H173Cl3F75N7O12
Molecular Weight5334.69 g/mol
Exact Mass5330.10
IUPAC Name5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESC/C=C/CCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.C=CCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(Cl)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(Cl)c4)c(F)c3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CCCCCc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCOc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCOc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C32H18Cl2F8O.C32H22ClF7O.C32H21F10NO.C32H22F8O.C32H20F8O.C30H16F10N2O2.C30H20F8N2O.C29H18F8N2O2.C29H16F8O2/c1-2-3-4-18-5-8-20(9-6-18)22-12-11-21(26(35)15-22)10-7-19-13-27(36)30(28(37)14-19)32(41,42)43-23-16-24(33)29(25(34)17-23)31(38,39)40;1-2-3-4-5-19-6-9-21(10-7-19)23-13-12-22(26(34)16-23)11-8-20-14-27(35)30(28(36)15-20)32(39,40)41-24-17-25(33)31(38)29(37)18-24;1-2-3-4-5-18-7-11-28(43-17-18)21-10-9-20(23(33)14-21)8-6-19-12-24(34)30(25(35)13-19)32(41,42)44-22-15-26(36)29(27(37)16-22)31(38,39)40;2*1-2-3-4-5-19-7-12-24(27(34)14-19)22-11-10-21(26(33)16-22)9-6-20-8-13-25(28(35)15-20)32(39,40)41-23-17-29(36)31(38)30(37)18-23;1-2-3-4-17-14-41-28(42-15-17)19-8-7-18(21(31)11-19)6-5-16-9-22(32)26(23(33)10-16)29(36,37)43-20-12-24(34)27(25(35)13-20)44-30(38,39)40;1-2-3-4-5-18-15-39-29(40-16-18)20-9-8-19(22(31)12-20)7-6-17-10-23(32)27(24(33)11-17)30(37,38)41-21-13-25(34)28(36)26(35)14-21;1-2-3-8-40-20-14-38-28(39-15-20)18-7-6-17(21(30)11-18)5-4-16-9-22(31)26(23(32)10-16)29(36,37)41-19-12-24(33)27(35)25(34)13-19;1-2-38-19-8-9-21(24(31)13-19)18-7-6-17(23(30)12-18)5-3-16-4-10-22(25(32)11-16)29(36,37)39-20-14-26(33)28(35)27(34)15-20/h2,5-6,8-9,11-17H,1,3-4H2;6-7,9-10,12-18H,2-5H2,1H3;7,9-17H,2-5H2,1H3;7-8,10-18H,2-5H2,1H3;2-3,7-8,10-18H,4-5H2,1H3;2,7-15H,1,3-4H2;8-16H,2-5H2,1H3;6-7,9-15H,2-3,8H2,1H3;4,6-15H,2H2,1H3/b;;;;3-2+;;;;
InChIKeyJXSWIKGBEKWXGP-UVYHRZPPSA-N
XLogP81.53
TPSA200.99 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds68
Heavy Atoms375
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005334.69
LogP ≤ 581.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene with MolForge

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What is the IUPAC name of 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 159054946) is 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is C/C=C/CCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.C=CCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(Cl)c(C(F)(F)F)c(Cl)c4)c(F)c3)c(F)c2)cc1.C=CCCc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(Cl)c4)c(F)c3)c(F)c2)cc1.CCCCCc1ccc(-c2ccc(C#Cc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CCCCCc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCCCOc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)nc1.CCOc1ccc(-c2ccc(C#Cc3ccc(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-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is JXSWIKGBEKWXGP-UVYHRZPPSA-N. The full InChI is InChI=1S/C32H18Cl2F8O.C32H22ClF7O.C32H21F10NO.C32H22F8O.C32H20F8O.C30H16F10N2O2.C30H20F8N2O.C29H18F8N2O2.C29H16F8O2/c1-2-3-4-18-5-8-20(9-6-18)22-12-11-21(26(35)15-22)10-7-19-13-27(36)30(28(37)14-19)32(41,42)43-23-16-24(33)29(25(34)17-23)31(38,39)40;1-2-3-4-5-19-6-9-21(10-7-19)23-13-12-22(26(34)16-23)11-8-20-14-27(35)30(28(36)15-20)32(39,40)41-24-17-25(33)31(38)29(37)18-24;1-2-3-4-5-18-7-11-28(43-17-18)21-10-9-20(23(33)14-21)8-6-19-12-24(34)30(25(35)13-19)32(41,42)44-22-15-26(36)29(27(37)16-22)31(38,39)40;2*1-2-3-4-5-19-7-12-24(27(34)14-19)22-11-10-21(26(33)16-22)9-6-20-8-13-25(28(35)15-20)32(39,40)41-23-17-29(36)31(38)30(37)18-23;1-2-3-4-17-14-41-28(42-15-17)19-8-7-18(21(31)11-19)6-5-16-9-22(32)26(23(33)10-16)29(36,37)43-20-12-24(34)27(25(35)13-20)44-30(38,39)40;1-2-3-4-5-18-15-39-29(40-16-18)20-9-8-19(22(31)12-20)7-6-17-10-23(32)27(24(33)11-17)30(37,38)41-21-13-25(34)28(36)26(35)14-21;1-2-3-8-40-20-14-38-28(39-15-20)18-7-6-17(21(30)11-18)5-4-16-9-22(31)26(23(32)10-16)29(36,37)41-19-12-24(33)27(35)25(34)13-19;1-2-38-19-8-9-21(24(31)13-19)18-7-6-17(23(30)12-18)5-3-16-4-10-22(25(32)11-16)29(36,37)39-20-14-26(33)28(35)27(34)15-20/h2,5-6,8-9,11-17H,1,3-4H2;6-7,9-10,12-18H,2-5H2,1H3;7,9-17H,2-5H2,1H3;7-8,10-18H,2-5H2,1H3;2-3,7-8,10-18H,4-5H2,1H3;2,7-15H,1,3-4H2;8-16H,2-5H2,1H3;6-7,9-15H,2-3,8H2,1H3;4,6-15H,2H2,1H3/b;;;;3-2+;;;;.
What are the key properties of 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 5334.69 g/mol, XLogP of 81.53, 68 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;5-[2-[4-(4-but-3-enylphenyl)-2-fluorophenyl]ethynyl]-2-[[3,5-dichloro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene;5-butoxy-2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine;1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]phenyl]-difluoromethoxy]-2,3-difluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[2-fluoro-4-[2-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]ethynyl]phenyl]methoxy]-1,2,3-trifluorobenzene;2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyridine;2-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]-5-pentylpyrimidine;5-[[4-[2-[4-(4-ethoxy-2-fluorophenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 159054946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).