1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C154H121Cl5F15N19O7 — CID 159791070

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Cc1nccc(-c2ccccc2)n1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1Cc1nccc(-c2ccccc2)n1.Cc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2ccc[nH]2)n1.Cc1ccc(Cc2nccc(-c3ccc[nH]3)n2)cc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1cccc(Cc2nccc(-c3ccccc3)n2)c1)Cc1cccc(C(F)(F)F)c1.O=C(NCc1cccc(Cc2nccc(-c3ccc[nH]3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H21F3N2O.2C26H21ClF3N3O.C26H20F3N3O2.C25H19Cl2N3O.C24H19ClF3N5O/c28-27(29,30)23-11-5-8-21(15-23)17-24(33)16-19-6-4-7-20(14-19)18-26-31-13-12-25(32-26)22-9-2-1-3-10-22;1-16-4-5-17(14-25-32-10-8-24(33-25)23-3-2-9-31-23)11-19(16)15-20(34)12-18-6-7-22(27)21(13-18)26(28,29)30;1-16-4-5-17(12-20(34)13-18-6-7-22(27)21(14-18)26(28,29)30)11-19(16)15-25-32-10-8-24(33-25)23-3-2-9-31-23;1-17-7-8-19(25(33)31-21-9-11-22(12-10-21)34-26(27,28)29)15-20(17)16-24-30-14-13-23(32-24)18-5-3-2-4-6-18;1-16-7-8-18(25(31)29-22-14-20(26)13-21(27)15-22)11-19(16)12-24-28-10-9-23(30-24)17-5-3-2-4-6-17;25-19-7-6-17(13-18(19)24(26,27)28)32-23(34)31-14-16-4-1-3-15(11-16)12-22-30-10-8-21(33-22)20-5-2-9-29-20/h1-15H,16-18H2;2-11,13,31H,12,14-15H2,1H3;2-11,14,31H,12-13,15H2,1H3;2-15H,16H2,1H3,(H,31,33);2-11,13-15H,12H2,1H3,(H,29,31);1-11,13,29H,12,14H2,(H2,31,32,34)
InChIKeyNIOKDFMPXCIGPL-UHFFFAOYSA-N
MW2812.02 g/mol
LogP37.75
Rot. Bonds38

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 159791070) has the molecular formula C154H121Cl5F15N19O7 and a molecular weight of 2812.02 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID159791070
Molecular FormulaC154H121Cl5F15N19O7
Molecular Weight2812.02 g/mol
Exact Mass2807.79
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESCc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Cc1nccc(-c2ccccc2)n1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1Cc1nccc(-c2ccccc2)n1.Cc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2ccc[nH]2)n1.Cc1ccc(Cc2nccc(-c3ccc[nH]3)n2)cc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1cccc(Cc2nccc(-c3ccccc3)n2)c1)Cc1cccc(C(F)(F)F)c1.O=C(NCc1cccc(Cc2nccc(-c3ccc[nH]3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H21F3N2O.2C26H21ClF3N3O.C26H20F3N3O2.C25H19Cl2N3O.C24H19ClF3N5O/c28-27(29,30)23-11-5-8-21(15-23)17-24(33)16-19-6-4-7-20(14-19)18-26-31-13-12-25(32-26)22-9-2-1-3-10-22;1-16-4-5-17(14-25-32-10-8-24(33-25)23-3-2-9-31-23)11-19(16)15-20(34)12-18-6-7-22(27)21(13-18)26(28,29)30;1-16-4-5-17(12-20(34)13-18-6-7-22(27)21(14-18)26(28,29)30)11-19(16)15-25-32-10-8-24(33-25)23-3-2-9-31-23;1-17-7-8-19(25(33)31-21-9-11-22(12-10-21)34-26(27,28)29)15-20(17)16-24-30-14-13-23(32-24)18-5-3-2-4-6-18;1-16-7-8-18(25(31)29-22-14-20(26)13-21(27)15-22)11-19(16)12-24-28-10-9-23(30-24)17-5-3-2-4-6-17;25-19-7-6-17(13-18(19)24(26,27)28)32-23(34)31-14-16-4-1-3-15(11-16)12-22-30-10-8-21(33-22)20-5-2-9-29-20/h1-15H,16-18H2;2-11,13,31H,12,14-15H2,1H3;2-11,14,31H,12-13,15H2,1H3;2-15H,16H2,1H3,(H,31,33);2-11,13-15H,12H2,1H3,(H,29,31);1-11,13,29H,12,14H2,(H2,31,32,34)
InChIKeyNIOKDFMPXCIGPL-UHFFFAOYSA-N
XLogP37.75
TPSA361.82 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002812.02
LogP ≤ 537.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one with MolForge

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Related Compounds

4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 157055013
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methoxy-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]thiourea;1-[4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158397688
1-[2-chloro-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[4-chloro-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-fluoro-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methoxy-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea
CID 160374404
N-[4-chloro-3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]pyridine-3-carboxamide;2-chloro-N-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;5-(2,2-dimethylpropanoylamino)-2-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
CID 161012776
4-chloro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-chloro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(2-methoxypyrimidin-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyridin-4-yl-N-[4-(trifluoromethoxy)phenyl]benzamide;4-fluoro-3-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 161040466
4-chloro-2-fluoro-1-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1,2-dimethyl-5-propan-2-ylimidazole;2,5-di(propan-2-yl)-1H-imidazole;2,5-di(propan-2-yl)-1H-pyrrole;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-yl-1H-pyrrole;2-propan-2-ylfuran;5-propan-2-yl-1H-imidazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161353682
4-chloro-2-fluoro-1-propan-2-ylbenzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;2,4-difluoro-1-propan-2-ylbenzene;1,2-dimethyl-5-propan-2-ylimidazole;2,5-di(propan-2-yl)furan;2,5-di(propan-2-yl)-1H-imidazole;2,5-di(propan-2-yl)-1H-pyrrole;2-fluoro-1-propan-2-yl-4-(trifluoromethyl)benzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylfuran;2-methyl-5-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-ylpyridine;2-methyl-5-propan-2-yl-1H-pyrrole;2-propan-2-ylfuran;5-propan-2-yl-1H-imidazole;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161413075
1-[3-[(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-4-methylphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone;4-methyl-N-(3-methylphenyl)-3-[[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[b]pyridin-4-yl]oxy]benzamide;2-(3-methylphenyl)-1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]ethanone
CID 162221350
CID 160914452
CID 160914452

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 159791070) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Cc1nccc(-c2ccccc2)n1.Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1Cc1nccc(-c2ccccc2)n1.Cc1ccc(CC(=O)Cc2ccc(Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2ccc[nH]2)n1.Cc1ccc(Cc2nccc(-c3ccc[nH]3)n2)cc1CC(=O)Cc1ccc(Cl)c(C(F)(F)F)c1.O=C(Cc1cccc(Cc2nccc(-c3ccccc3)n2)c1)Cc1cccc(C(F)(F)F)c1.O=C(NCc1cccc(Cc2nccc(-c3ccc[nH]3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is NIOKDFMPXCIGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O.2C26H21ClF3N3O.C26H20F3N3O2.C25H19Cl2N3O.C24H19ClF3N5O/c28-27(29,30)23-11-5-8-21(15-23)17-24(33)16-19-6-4-7-20(14-19)18-26-31-13-12-25(32-26)22-9-2-1-3-10-22;1-16-4-5-17(14-25-32-10-8-24(33-25)23-3-2-9-31-23)11-19(16)15-20(34)12-18-6-7-22(27)21(13-18)26(28,29)30;1-16-4-5-17(12-20(34)13-18-6-7-22(27)21(14-18)26(28,29)30)11-19(16)15-25-32-10-8-24(33-25)23-3-2-9-31-23;1-17-7-8-19(25(33)31-21-9-11-22(12-10-21)34-26(27,28)29)15-20(17)16-24-30-14-13-23(32-24)18-5-3-2-4-6-18;1-16-7-8-18(25(31)29-22-14-20(26)13-21(27)15-22)11-19(16)12-24-28-10-9-23(30-24)17-5-3-2-4-6-17;25-19-7-6-17(13-18(19)24(26,27)28)32-23(34)31-14-16-4-1-3-15(11-16)12-22-30-10-8-21(33-22)20-5-2-9-29-20/h1-15H,16-18H2;2-11,13,31H,12,14-15H2,1H3;2-11,14,31H,12-13,15H2,1H3;2-15H,16H2,1H3,(H,31,33);2-11,13-15H,12H2,1H3,(H,29,31);1-11,13,29H,12,14H2,(H2,31,32,34).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 2812.02 g/mol, XLogP of 37.75, 38 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]propan-2-one;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]methyl]urea;N-(3,5-dichlorophenyl)-4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]benzamide;4-methyl-3-[(4-phenylpyrimidin-2-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide;1-[3-[(4-phenylpyrimidin-2-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 159791070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).