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

C277H180F69N7O12 — CID 158515808

IUPAC5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine
SMILESC=CCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.C=CCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.C=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C32H22F9NO.2C32H23F7O.C31H18F9NO.C31H21F7O2.C30H19F9N2O2.C30H18F7NO.C30H17F7O2.C29H19F7N2O/c1-2-3-4-5-20-9-13-23(42-18-20)12-8-19-6-10-22(11-7-19)32(40,41)43-24-16-25(33)29(26(34)17-24)21-14-27(35)30(28(36)15-21)31(37,38)39;2*1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-24(15-13-22)32(38,39)40-25-18-26(33)30(27(34)19-25)23-16-28(35)31(37)29(36)17-23;1-2-3-4-19-8-12-22(41-17-19)11-7-18-5-9-21(10-6-18)31(39,40)42-23-15-24(32)28(25(33)16-23)20-13-26(34)29(27(35)14-20)30(36,37)38;1-2-3-14-39-23-12-8-20(9-13-23)5-4-19-6-10-22(11-7-19)31(37,38)40-24-17-25(32)29(26(33)18-24)21-15-27(34)30(36)28(35)16-21;1-2-3-4-18-15-40-26(41-16-18)10-7-17-5-8-20(9-6-17)29(35,36)42-21-13-22(31)27(23(32)14-21)19-11-24(33)28(25(34)12-19)43-30(37,38)39;1-2-3-4-19-8-12-22(38-17-19)11-7-18-5-9-21(10-6-18)30(36,37)39-23-15-24(31)28(25(32)16-23)20-13-26(33)29(35)27(34)14-20;1-2-13-38-22-11-7-19(8-12-22)4-3-18-5-9-21(10-6-18)30(36,37)39-23-16-24(31)28(25(32)17-23)20-14-26(33)29(35)27(34)15-20;1-2-3-4-18-15-37-26(38-16-18)10-7-17-5-8-20(9-6-17)29(35,36)39-21-13-22(30)27(23(31)14-21)19-11-24(32)28(34)25(33)12-19/h6-7,9-11,13-18H,2-5H2,1H3;2*6-9,12-19H,2-5H2,1H3;2,5-6,8-10,12-17H,1,3-4H2;6-13,15-18H,2-3,14H2,1H3;5-6,8-9,11-16H,2-4H2,1H3;2,5-6,8-10,12-17H,1,3-4H2;2,5-12,14-17H,1,13H2;5-6,8-9,11-16H,2-4H2,1H3
InChIKeyHLPNAJPCFUGZMH-UHFFFAOYSA-N
MW5109.39 g/mol
LogP78.34
Rot. Bonds68

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

5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine (PubChem CID 158515808) has the molecular formula C277H180F69N7O12 and a molecular weight of 5109.39 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine.

Molecular Properties

Compound Name5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine
PubChem CID158515808
Molecular FormulaC277H180F69N7O12
Molecular Weight5109.39 g/mol
Exact Mass5106.26
IUPAC Name5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine
SMILESC=CCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.C=CCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.C=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1
InChIInChI=1S/C32H22F9NO.2C32H23F7O.C31H18F9NO.C31H21F7O2.C30H19F9N2O2.C30H18F7NO.C30H17F7O2.C29H19F7N2O/c1-2-3-4-5-20-9-13-23(42-18-20)12-8-19-6-10-22(11-7-19)32(40,41)43-24-16-25(33)29(26(34)17-24)21-14-27(35)30(28(36)15-21)31(37,38)39;2*1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-24(15-13-22)32(38,39)40-25-18-26(33)30(27(34)19-25)23-16-28(35)31(37)29(36)17-23;1-2-3-4-19-8-12-22(41-17-19)11-7-18-5-9-21(10-6-18)31(39,40)42-23-15-24(32)28(25(33)16-23)20-13-26(34)29(27(35)14-20)30(36,37)38;1-2-3-14-39-23-12-8-20(9-13-23)5-4-19-6-10-22(11-7-19)31(37,38)40-24-17-25(32)29(26(33)18-24)21-15-27(34)30(36)28(35)16-21;1-2-3-4-18-15-40-26(41-16-18)10-7-17-5-8-20(9-6-17)29(35,36)42-21-13-22(31)27(23(32)14-21)19-11-24(33)28(25(34)12-19)43-30(37,38)39;1-2-3-4-19-8-12-22(38-17-19)11-7-18-5-9-21(10-6-18)30(36,37)39-23-15-24(31)28(25(32)16-23)20-13-26(33)29(35)27(34)14-20;1-2-13-38-22-11-7-19(8-12-22)4-3-18-5-9-21(10-6-18)30(36,37)39-23-16-24(31)28(25(32)17-23)20-14-26(33)29(35)27(34)15-20;1-2-3-4-18-15-37-26(38-16-18)10-7-17-5-8-20(9-6-17)29(35,36)39-21-13-22(30)27(23(31)14-21)19-11-24(32)28(34)25(33)12-19/h6-7,9-11,13-18H,2-5H2,1H3;2*6-9,12-19H,2-5H2,1H3;2,5-6,8-10,12-17H,1,3-4H2;6-13,15-18H,2-3,14H2,1H3;5-6,8-9,11-16H,2-4H2,1H3;2,5-6,8-10,12-17H,1,3-4H2;2,5-12,14-17H,1,13H2;5-6,8-9,11-16H,2-4H2,1H3
InChIKeyHLPNAJPCFUGZMH-UHFFFAOYSA-N
XLogP78.34
TPSA200.99 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds68
Heavy Atoms365
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005109.39
LogP ≤ 578.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine 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-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine?
The IUPAC name of 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine (CID 158515808) is 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine.
What is the SMILES notation for 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine?
The canonical SMILES for 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine is C=CCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.C=CCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.C=CCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCCc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCOc1ccc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)cc1.CCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)cc2)nc1.CCCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.
What is the InChIKey of 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine?
The InChIKey is HLPNAJPCFUGZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F9NO.2C32H23F7O.C31H18F9NO.C31H21F7O2.C30H19F9N2O2.C30H18F7NO.C30H17F7O2.C29H19F7N2O/c1-2-3-4-5-20-9-13-23(42-18-20)12-8-19-6-10-22(11-7-19)32(40,41)43-24-16-25(33)29(26(34)17-24)21-14-27(35)30(28(36)15-21)31(37,38)39;2*1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-14-24(15-13-22)32(38,39)40-25-18-26(33)30(27(34)19-25)23-16-28(35)31(37)29(36)17-23;1-2-3-4-19-8-12-22(41-17-19)11-7-18-5-9-21(10-6-18)31(39,40)42-23-15-24(32)28(25(33)16-23)20-13-26(34)29(27(35)14-20)30(36,37)38;1-2-3-14-39-23-12-8-20(9-13-23)5-4-19-6-10-22(11-7-19)31(37,38)40-24-17-25(32)29(26(33)18-24)21-15-27(34)30(36)28(35)16-21;1-2-3-4-18-15-40-26(41-16-18)10-7-17-5-8-20(9-6-17)29(35,36)42-21-13-22(31)27(23(32)14-21)19-11-24(33)28(25(34)12-19)43-30(37,38)39;1-2-3-4-19-8-12-22(38-17-19)11-7-18-5-9-21(10-6-18)30(36,37)39-23-15-24(31)28(25(32)16-23)20-13-26(33)29(35)27(34)14-20;1-2-13-38-22-11-7-19(8-12-22)4-3-18-5-9-21(10-6-18)30(36,37)39-23-16-24(31)28(25(32)17-23)20-14-26(33)29(35)27(34)15-20;1-2-3-4-18-15-37-26(38-16-18)10-7-17-5-8-20(9-6-17)29(35,36)39-21-13-22(30)27(23(31)14-21)19-11-24(32)28(34)25(33)12-19/h6-7,9-11,13-18H,2-5H2,1H3;2*6-9,12-19H,2-5H2,1H3;2,5-6,8-10,12-17H,1,3-4H2;6-13,15-18H,2-3,14H2,1H3;5-6,8-9,11-16H,2-4H2,1H3;2,5-6,8-10,12-17H,1,3-4H2;2,5-12,14-17H,1,13H2;5-6,8-9,11-16H,2-4H2,1H3.
What are the key properties of 5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine?
5-but-3-enyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine has a molecular weight of 5109.39 g/mol, XLogP of 78.34, 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-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-but-3-enyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyridine;5-[[4-[2-(4-butoxyphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;5-butyl-2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;5-butyl-2-[2-[4-[[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine;bis(5-[difluoro-[4-[2-(4-pentylphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene);5-[difluoro-[4-[2-(4-prop-2-enoxyphenyl)ethynyl]phenyl]methoxy]-1,3-difluoro-2-(3,4,5-trifluorophenyl)benzene;2-[2-[4-[[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]-5-pentylpyridine is sourced from PubChem (CID 158515808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).