1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

C140H148F16N34O5 — CID 159301345

IUPAC1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2N(C)CCN(C)C)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2ccc(CCCN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2ccc(N(C)CCN(C)C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C30H33F3N6O.C28H28F3N7O.C28H32F3N7O.C27H27F4N7O.C27H28F3N7O/c1-20-8-9-22(15-28(20)39-19-27(35-36-39)25-18-34-37(3)21(25)2)16-29(40)24-11-10-23(26(17-24)30(31,32)33)7-6-14-38-12-4-5-13-38;1-19-4-5-20(10-26(19)38-17-25(34-35-38)22-15-32-18-33-16-22)11-27(39)21-12-23(28(29,30)31)14-24(13-21)37-7-3-6-36(2)8-9-37;1-18-7-8-20(13-26(18)38-17-24(33-34-38)23-16-32-37(6)19(23)2)14-27(39)22-15-21(28(29,30)31)9-10-25(22)36(5)12-11-35(3)4;1-17-5-6-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37(4)8-7-36(2)3;1-18-5-6-19(11-25(18)37-16-23(33-34-37)21-14-31-17-32-15-21)12-26(38)20-7-8-24(22(13-20)27(28,29)30)36(4)10-9-35(2)3/h8-11,15,17-19H,4-7,12-14,16H2,1-3H3;4-5,10,12-18H,3,6-9,11H2,1-2H3;7-10,13,15-17H,11-12,14H2,1-6H3;5-6,9,11-16H,7-8,10H2,1-4H3;5-8,11,13-17H,9-10,12H2,1-4H3
InChIKeyLBJLDAMMXQPYOC-UHFFFAOYSA-N
MW2690.92 g/mol
LogP24.19
Rot. Bonds42

About 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone

1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (PubChem CID 159301345) has the molecular formula C140H148F16N34O5 and a molecular weight of 2690.92 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
PubChem CID159301345
Molecular FormulaC140H148F16N34O5
Molecular Weight2690.92 g/mol
Exact Mass2689.21
IUPAC Name1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2N(C)CCN(C)C)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2ccc(CCCN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2ccc(N(C)CCN(C)C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1
InChIInChI=1S/C30H33F3N6O.C28H28F3N7O.C28H32F3N7O.C27H27F4N7O.C27H28F3N7O/c1-20-8-9-22(15-28(20)39-19-27(35-36-39)25-18-34-37(3)21(25)2)16-29(40)24-11-10-23(26(17-24)30(31,32)33)7-6-14-38-12-4-5-13-38;1-19-4-5-20(10-26(19)38-17-25(34-35-38)22-15-32-18-33-16-22)11-27(39)21-12-23(28(29,30)31)14-24(13-21)37-7-3-6-36(2)8-9-37;1-18-7-8-20(13-26(18)38-17-24(33-34-38)23-16-32-37(6)19(23)2)14-27(39)22-15-21(28(29,30)31)9-10-25(22)36(5)12-11-35(3)4;1-17-5-6-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37(4)8-7-36(2)3;1-18-5-6-19(11-25(18)37-16-23(33-34-37)21-14-31-17-32-15-21)12-26(38)20-7-8-24(22(13-20)27(28,29)30)36(4)10-9-35(2)3/h8-11,15,17-19H,4-7,12-14,16H2,1-3H3;4-5,10,12-18H,3,6-9,11H2,1-2H3;7-10,13,15-17H,11-12,14H2,1-6H3;5-6,9,11-16H,7-8,10H2,1-4H3;5-8,11,13-17H,9-10,12H2,1-4H3
InChIKeyLBJLDAMMXQPYOC-UHFFFAOYSA-N
XLogP24.19
TPSA381.04 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds42
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002690.92
LogP ≤ 524.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone with MolForge

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Related Compounds

2-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-4-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-pyrrolo[2,3-c]pyridin-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 138655261
2-[7-(difluoromethyl)-3-[2-[5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-3-(methylcarbamoyl)-1H-indol-7-yl]propyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N,5-dimethylpyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 155427296
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;4-methyl-3-[(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide;4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 157053327
(3-Fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157287011
5-[3,3-dimethyl-1-(1-methylpyrazol-4-yl)-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;3-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-fluoro-6-methyl-N-(4-methylphenyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyrimidin-2-ylindol-4-yl)-2-methyl-N-(4-methylphenyl)pyridine-3-carboxamide;5-[1-(5-fluoro-3-pyridinyl)-3,3-dimethyl-2-oxoindol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)pyridine-3-carboxamide
CID 157356270
(4,5-Dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157367142
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(3,3-dimethylbut-1-ynyl)-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-6-one;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one
CID 157379812
1-[1-(2,2-Dimethylpropyl)-6-fluoro-5-(2-methylpyrimidin-5-yl)indazol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-2-fluoro-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-6-fluoro-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-2-methyl-5-(2-methylpyrimidin-5-yl)indol-3-yl]ethanone;1-[1-(2,2-dimethylpropyl)-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-3-yl]-2,2,2-trifluoroethanone
CID 157553292
N-[(2S)-4-[5-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]butan-2-yl]-N-ethyl-5-fluoro-2-pyrimidin-2-ylbenzamide;N-[(2S)-4-[6-(1,1-difluoroethyl)-5-fluoro-2-pyridinyl]butan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;N-[(2S)-4-[5-(1,1-difluoroethyl)-2-pyridinyl]butan-2-yl]-N-ethyl-3-fluoro-2-pyrimidin-2-ylbenzamide;N-[(2S)-4-[5-(1,1-difluoroethyl)-2-pyridinyl]butan-2-yl]-N-ethyl-3-fluoro-2-(triazol-2-yl)benzamide;N-ethyl-3,4-dimethyl-N-[(2S)-4-(5-methyl-2-pyridinyl)butan-2-yl]-2-(triazol-2-yl)benzamide
CID 157621654
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[4-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)spiro[6,7-dihydro-5H-indazole-4,1'-cyclopropane]-1-yl]pentan-2-one;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)pentan-2-one;(4S)-5-(3,5-difluorophenyl)-1-(5,6-dimethylbenzimidazol-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one
CID 157667733
N-[4-[(cyclopropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[3-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[3-(2-imidazol-1-ylethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-piperidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 157779105
CID 157784565
CID 157784565

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone (CID 159301345) is 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2N(C)CCN(C)C)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2cc(N(C)CCN(C)C)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2cc(N3CCCN(C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.Cc1ccc(CC(=O)c2ccc(CCCN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(CC(=O)c2ccc(N(C)CCN(C)C)c(C(F)(F)F)c2)cc1-n1cc(-c2cncnc2)nn1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
The InChIKey is LBJLDAMMXQPYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O.C28H28F3N7O.C28H32F3N7O.C27H27F4N7O.C27H28F3N7O/c1-20-8-9-22(15-28(20)39-19-27(35-36-39)25-18-34-37(3)21(25)2)16-29(40)24-11-10-23(26(17-24)30(31,32)33)7-6-14-38-12-4-5-13-38;1-19-4-5-20(10-26(19)38-17-25(34-35-38)22-15-32-18-33-16-22)11-27(39)21-12-23(28(29,30)31)14-24(13-21)37-7-3-6-36(2)8-9-37;1-18-7-8-20(13-26(18)38-17-24(33-34-38)23-16-32-37(6)19(23)2)14-27(39)22-15-21(28(29,30)31)9-10-25(22)36(5)12-11-35(3)4;1-17-5-6-18(9-23(17)38-15-22(34-35-38)20-13-32-16-33-14-20)10-25(39)19-11-21(27(29,30)31)26(28)24(12-19)37(4)8-7-36(2)3;1-18-5-6-19(11-25(18)37-16-23(33-34-37)21-14-31-17-32-15-21)12-26(38)20-7-8-24(22(13-20)27(28,29)30)36(4)10-9-35(2)3/h8-11,15,17-19H,4-7,12-14,16H2,1-3H3;4-5,10,12-18H,3,6-9,11H2,1-2H3;7-10,13,15-17H,11-12,14H2,1-6H3;5-6,9,11-16H,7-8,10H2,1-4H3;5-8,11,13-17H,9-10,12H2,1-4H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone?
1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone has a molecular weight of 2690.92 g/mol, XLogP of 24.19, 42 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethyl-methylamino]-4-fluoro-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;1-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone;1-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 159301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).