2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C259H289F9N50O29 — CID 159426021

IUPAC2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(C(F)(F)F)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(OC(F)(F)F)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.[C-]#[N+]c1ccccc1[C@]1(Cn2cccn2)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1
InChIInChI=1S/C37H40F3N7O5.2C37H40F3N7O4.C37H40N8O4.3C37H43N7O4/c1-3-27(2)47-35(48)46(26-42-47)31-9-7-29(8-10-31)43-19-21-44(22-20-43)30-11-15-32(16-12-30)49-23-34-24-50-36(51-34,25-45-18-4-17-41-45)28-5-13-33(14-6-28)52-37(38,39)40;1-3-27(2)47-35(48)46(26-42-47)32-11-9-30(10-12-32)43-19-21-44(22-20-43)31-13-15-33(16-14-31)49-23-34-24-50-36(51-34,25-45-18-4-17-41-45)28-5-7-29(8-6-28)37(38,39)40;1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40;1-4-28(2)45-36(46)44(27-40-45)31-12-10-29(11-13-31)41-20-22-42(23-21-41)30-14-16-32(17-15-30)47-24-33-25-48-37(49-33,26-43-19-7-18-39-43)34-8-5-6-9-35(34)38-3;1-4-29(3)44-36(45)43(27-39-44)33-11-9-31(10-12-33)40-19-21-41(22-20-40)32-13-15-34(16-14-32)46-24-35-25-47-37(48-35,26-42-18-6-17-38-42)30-8-5-7-28(2)23-30;2*1-4-29(3)44-36(45)43(27-39-44)32-12-10-30(11-13-32)40-20-22-41(23-21-40)31-14-16-33(17-15-31)46-24-34-25-47-37(48-34,26-42-19-7-18-38-42)35-9-6-5-8-28(35)2/h4-18,26-27,34H,3,19-25H2,1-2H3;4-18,26-27,34H,3,19-25H2,1-2H3;4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3;5-19,27-28,33H,4,20-26H2,1-2H3;5-18,23,27,29,35H,4,19-22,24-26H2,1-3H3;2*5-19,27,29,34H,4,20-26H2,1-3H3/t3*27?,34-,36-;28?,33-,37-;29?,35-,37-;2*29?,34-,37-/m1111111/s1
InChIKeyLQJAVSHCCPIXAQ-RWTXJDGWSA-N
MW4737.46 g/mol
LogP38.54
Rot. Bonds78

About 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 159426021) has the molecular formula C259H289F9N50O29 and a molecular weight of 4737.46 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
PubChem CID159426021
Molecular FormulaC259H289F9N50O29
Molecular Weight4737.46 g/mol
Exact Mass4734.25
IUPAC Name2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
SMILESCCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(C(F)(F)F)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(OC(F)(F)F)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.[C-]#[N+]c1ccccc1[C@]1(Cn2cccn2)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1
InChIInChI=1S/C37H40F3N7O5.2C37H40F3N7O4.C37H40N8O4.3C37H43N7O4/c1-3-27(2)47-35(48)46(26-42-47)31-9-7-29(8-10-31)43-19-21-44(22-20-43)30-11-15-32(16-12-30)49-23-34-24-50-36(51-34,25-45-18-4-17-41-45)28-5-13-33(14-6-28)52-37(38,39)40;1-3-27(2)47-35(48)46(26-42-47)32-11-9-30(10-12-32)43-19-21-44(22-20-43)31-13-15-33(16-14-31)49-23-34-24-50-36(51-34,25-45-18-4-17-41-45)28-5-7-29(8-6-28)37(38,39)40;1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40;1-4-28(2)45-36(46)44(27-40-45)31-12-10-29(11-13-31)41-20-22-42(23-21-41)30-14-16-32(17-15-30)47-24-33-25-48-37(49-33,26-43-19-7-18-39-43)34-8-5-6-9-35(34)38-3;1-4-29(3)44-36(45)43(27-39-44)33-11-9-31(10-12-33)40-19-21-41(22-20-40)32-13-15-34(16-14-32)46-24-35-25-47-37(48-35,26-42-18-6-17-38-42)30-8-5-7-28(2)23-30;2*1-4-29(3)44-36(45)43(27-39-44)32-12-10-30(11-13-32)40-20-22-41(23-21-40)31-14-16-33(17-15-31)46-24-34-25-47-37(48-34,26-42-19-7-18-38-42)35-9-6-5-8-28(35)2/h4-18,26-27,34H,3,19-25H2,1-2H3;4-18,26-27,34H,3,19-25H2,1-2H3;4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3;5-19,27-28,33H,4,20-26H2,1-2H3;5-18,23,27,29,35H,4,19-22,24-26H2,1-3H3;2*5-19,27,29,34H,4,20-26H2,1-3H3/t3*27?,34-,36-;28?,33-,37-;29?,35-,37-;2*29?,34-,37-/m1111111/s1
InChIKeyLQJAVSHCCPIXAQ-RWTXJDGWSA-N
XLogP38.54
TPSA656.26 Ų
H-Bond Donors
H-Bond Acceptors78
Rotatable Bonds78
Heavy Atoms347
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004737.46
LogP ≤ 538.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1078

Analyze 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 159426021) is 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(C(F)(F)F)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccc(OC(F)(F)F)cc6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C(F)(F)F)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6cccc(C)c6)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cccn6)(c6ccccc6C)O5)cc4)CC3)cc2)c1=O.[C-]#[N+]c1ccccc1[C@]1(Cn2cccn2)OC[C@@H](COc2ccc(N3CCN(c4ccc(-n5cnn(C(C)CC)c5=O)cc4)CC3)cc2)O1.
What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
The InChIKey is LQJAVSHCCPIXAQ-RWTXJDGWSA-N. The full InChI is InChI=1S/C37H40F3N7O5.2C37H40F3N7O4.C37H40N8O4.3C37H43N7O4/c1-3-27(2)47-35(48)46(26-42-47)31-9-7-29(8-10-31)43-19-21-44(22-20-43)30-11-15-32(16-12-30)49-23-34-24-50-36(51-34,25-45-18-4-17-41-45)28-5-13-33(14-6-28)52-37(38,39)40;1-3-27(2)47-35(48)46(26-42-47)32-11-9-30(10-12-32)43-19-21-44(22-20-43)31-13-15-33(16-14-31)49-23-34-24-50-36(51-34,25-45-18-4-17-41-45)28-5-7-29(8-6-28)37(38,39)40;1-3-27(2)47-35(48)46(26-42-47)32-10-8-30(9-11-32)43-18-20-44(21-19-43)31-12-14-33(15-13-31)49-23-34-24-50-36(51-34,25-45-17-5-16-41-45)28-6-4-7-29(22-28)37(38,39)40;1-4-28(2)45-36(46)44(27-40-45)31-12-10-29(11-13-31)41-20-22-42(23-21-41)30-14-16-32(17-15-30)47-24-33-25-48-37(49-33,26-43-19-7-18-39-43)34-8-5-6-9-35(34)38-3;1-4-29(3)44-36(45)43(27-39-44)33-11-9-31(10-12-33)40-19-21-41(22-20-40)32-13-15-34(16-14-32)46-24-35-25-47-37(48-35,26-42-18-6-17-38-42)30-8-5-7-28(2)23-30;2*1-4-29(3)44-36(45)43(27-39-44)32-12-10-30(11-13-32)40-20-22-41(23-21-40)31-14-16-33(17-15-31)46-24-34-25-47-37(48-34,26-42-19-7-18-38-42)35-9-6-5-8-28(35)2/h4-18,26-27,34H,3,19-25H2,1-2H3;4-18,26-27,34H,3,19-25H2,1-2H3;4-17,22,26-27,34H,3,18-21,23-25H2,1-2H3;5-19,27-28,33H,4,20-26H2,1-2H3;5-18,23,27,29,35H,4,19-22,24-26H2,1-3H3;2*5-19,27,29,34H,4,20-26H2,1-3H3/t3*27?,34-,36-;28?,33-,37-;29?,35-,37-;2*29?,34-,37-/m1111111/s1.
What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?
2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 4737.46 g/mol, XLogP of 38.54, 78 rotatable bonds, 0 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-isocyanophenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;bis(2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(2-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one);2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(3-methylphenyl)-2-(pyrazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-butan-2-yl-4-[4-[4-[4-[[(2S,4R)-2-(pyrazol-1-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 159426021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).