2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C103H94BrF11N28O4 — CID 159197649

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCN(C)c1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ccn1.CN(C)c1nccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)n1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccc(Br)cn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C27H27F2N7O.C26H26F2N8O.C25H21BrF2N6O.C25H20F5N7O/c1-33(2)24-17-23(11-12-30-24)34-13-15-35(16-14-34)25(37)18-36-27(20-5-9-22(29)10-6-20)31-26(32-36)19-3-7-21(28)8-4-19;1-33(2)26-29-12-11-22(30-26)34-13-15-35(16-14-34)23(37)17-36-25(19-5-9-21(28)10-6-19)31-24(32-36)18-3-7-20(27)8-4-18;26-19-5-10-22(29-15-19)32-11-13-33(14-12-32)23(35)16-34-25(18-3-8-21(28)9-4-18)30-24(31-34)17-1-6-20(27)7-2-17;26-18-5-1-16(2-6-18)22-33-23(17-3-7-19(27)8-4-17)37(34-22)15-21(38)35-11-13-36(14-12-35)24-31-10-9-20(32-24)25(28,29)30/h3-12,17H,13-16,18H2,1-2H3;3-12H,13-17H2,1-2H3;1-10,15H,11-14,16H2;1-10H,11-15H2
InChIKeyKOWIFDKSPNCXBB-UHFFFAOYSA-N
MW2076.96 g/mol
LogP15.24
Rot. Bonds22

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 159197649) has the molecular formula C103H94BrF11N28O4 and a molecular weight of 2076.96 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID159197649
Molecular FormulaC103H94BrF11N28O4
Molecular Weight2076.96 g/mol
Exact Mass2074.70
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCN(C)c1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ccn1.CN(C)c1nccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)n1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccc(Br)cn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C27H27F2N7O.C26H26F2N8O.C25H21BrF2N6O.C25H20F5N7O/c1-33(2)24-17-23(11-12-30-24)34-13-15-35(16-14-34)25(37)18-36-27(20-5-9-22(29)10-6-20)31-26(32-36)19-3-7-21(28)8-4-19;1-33(2)26-29-12-11-22(30-26)34-13-15-35(16-14-34)23(37)17-36-25(19-5-9-21(28)10-6-19)31-24(32-36)18-3-7-20(27)8-4-18;26-19-5-10-22(29-15-19)32-11-13-33(14-12-32)23(35)16-34-25(18-3-8-21(28)9-4-18)30-24(31-34)17-1-6-20(27)7-2-17;26-18-5-1-16(2-6-18)22-33-23(17-3-7-19(27)8-4-17)37(34-22)15-21(38)35-11-13-36(14-12-35)24-31-10-9-20(32-24)25(28,29)30/h3-12,17H,13-16,18H2,1-2H3;3-12H,13-17H2,1-2H3;1-10,15H,11-14,16H2;1-10H,11-15H2
InChIKeyKOWIFDKSPNCXBB-UHFFFAOYSA-N
XLogP15.24
TPSA300.86 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.96
LogP ≤ 515.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

5-bromo-1-(4-fluorophenyl)pyrazolo[3,4-b]pyridine;2,2-difluoro-N-[(3S)-1-[1-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;2,2-difluoro-N-[(3S)-5-oxo-2-phenylpyrrolidin-3-yl]propanamide;methanamine
CID 157292618
2-[4-(2-amino-4-pyridinyl)-3,5-dimethylpyrazol-1-yl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide;2-[3,5-dimethyl-4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-N-(3-isocyano-5-pyrazin-2-yl-2-pyridinyl)acetamide;2-[3,5-dimethyl-4-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide;2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-fluoro-5-pyrazin-2-yl-2-pyridinyl)acetamide;bis(2-[3,5-dimethyl-4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]-N-(3-methyl-5-pyrazin-2-yl-2-pyridinyl)acetamide);2-[3-methyl-4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide;2-[3-methyl-4-(2-methyl-4-pyridinyl)pyrazol-1-yl]-N-(5-pyrimidin-5-yl-2-pyridinyl)acetamide
CID 158331342
(3R)-3-amino-1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;(3R)-3-amino-4-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 158605292
1-[4-[2-[(2,3-Difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[2-[(2,5-difluorophenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[(3-fluorophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone;1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 159760723
2-[5-(4,4-Difluorocyclohexyl)-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(3-methylcyclohexyl)-1,2,4-triazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone;2-[3-(4-fluorophenyl)-5-(5-fluoro-2-pyridinyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 159837672
1-[6-(1,1-difluorobutyl)-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[(5-methyl-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]ethanone
CID 160013957
1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-b]pyridin-1-yl]ethanone
CID 160028829
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)pyrazol-1-yl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-1-yl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetamide;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-1-yl]acetamide;N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-[4-[2-(trifluoromethyl)-4-pyridinyl]pyrazol-1-yl]acetamide;N-(6-pyrazin-2-yl-3-pyridinyl)-2-[4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-1-yl]acetamide;N-(5-pyrimidin-2-yl-2-pyridinyl)-2-[4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-1-yl]acetamide;N-(6-pyrimidin-5-yl-3-pyridinyl)-2-[4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-1-yl]acetamide
CID 160090438
(3R)-3-amino-1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;(3R)-3-amino-4-(2,4-difluorophenyl)-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2,5-difluorophenyl)-1-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-(2-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 160376219
1-[4-(5-Bromo-2-pyridinyl)piperazin-1-yl]-2-(3,5-diphenylpyrazol-1-yl)ethanone;1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(3,5-diphenylpyrazol-1-yl)ethanone;2-[4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;6-[4-[2-(3,5-diphenylpyrazol-1-yl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-(3,5-diphenylpyrazol-1-yl)-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 160656874
(5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl)-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone;3,4-dihydro-1H-2,7-naphthyridin-2-yl-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone;7,8-dihydro-5H-1,6-naphthyridin-6-yl-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone;(5S,7S)-7-fluoro-N-methyl-N,5-diphenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3R)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[(2S,3S)-2-methyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone;[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 161936620
(3R)-3-amino-1-(3-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;(3R)-3-amino-4-(4-bromo-2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;(3R)-3-amino-4-(3,4-difluorophenyl)-1-[3-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;(3R)-3-amino-4-(2,4-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;(3R)-3-amino-4-(2-fluorophenyl)-1-(3-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)butan-1-one;(3R)-3-amino-1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 162134548

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 159197649) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CN(C)c1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)ccn1.CN(C)c1nccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)nc3-c3ccc(F)cc3)CC2)n1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2ccc(Br)cn2)CC1.O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is KOWIFDKSPNCXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O.C26H26F2N8O.C25H21BrF2N6O.C25H20F5N7O/c1-33(2)24-17-23(11-12-30-24)34-13-15-35(16-14-34)25(37)18-36-27(20-5-9-22(29)10-6-20)31-26(32-36)19-3-7-21(28)8-4-19;1-33(2)26-29-12-11-22(30-26)34-13-15-35(16-14-34)23(37)17-36-25(19-5-9-21(28)10-6-19)31-24(32-36)18-3-7-20(27)8-4-18;26-19-5-10-22(29-15-19)32-11-13-33(14-12-32)23(35)16-34-25(18-3-8-21(28)9-4-18)30-24(31-34)17-1-6-20(27)7-2-17;26-18-5-1-16(2-6-18)22-33-23(17-3-7-19(27)8-4-17)37(34-22)15-21(38)35-11-13-36(14-12-35)24-31-10-9-20(32-24)25(28,29)30/h3-12,17H,13-16,18H2,1-2H3;3-12H,13-17H2,1-2H3;1-10,15H,11-14,16H2;1-10H,11-15H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 2076.96 g/mol, XLogP of 15.24, 22 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)-4-pyridinyl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(dimethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159197649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).