1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one

C131H114F10N6O14 — CID 158081106

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one
SMILESCOc1cc(CC(=O)Cc2ccc(-c3ccncc3)cc2)ccc1C.COc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccc(F)cc1F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1
InChIInChI=1S/2C22H18F3NO2.C22H19F2NO3.C22H21NO3.C22H21NO2.C21H17F2NO2/c23-22(24,25)19-3-1-2-15(11-19)12-20(28)13-16-4-5-21(18(10-16)14-27)17-6-8-26-9-7-17;23-22(24,25)21-4-2-1-3-17(21)13-19(28)12-15-5-6-20(18(11-15)14-27)16-7-9-26-10-8-16;23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16;1-26-21-4-2-3-16(14-21)12-20(25)13-17-5-6-22(19(11-17)15-24)18-7-9-23-10-8-18;1-16-3-4-18(15-22(16)25-2)14-21(24)13-17-5-7-19(8-6-17)20-9-11-23-12-10-20;22-18-3-2-16(21(23)12-18)11-19(26)10-14-1-4-20(17(9-14)13-25)15-5-7-24-8-6-15/h2*1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;3-12,15H,13-14H2,1-2H3;1-9,12,25H,10-11,13H2
InChIKeyFMYSDVKFKWQGKJ-UHFFFAOYSA-N
MW2186.36 g/mol
LogP25.32
Rot. Bonds39

About 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one

1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one (PubChem CID 158081106) has the molecular formula C131H114F10N6O14 and a molecular weight of 2186.36 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one
PubChem CID158081106
Molecular FormulaC131H114F10N6O14
Molecular Weight2186.36 g/mol
Exact Mass2184.82
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one
SMILESCOc1cc(CC(=O)Cc2ccc(-c3ccncc3)cc2)ccc1C.COc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccc(F)cc1F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1
InChIInChI=1S/2C22H18F3NO2.C22H19F2NO3.C22H21NO3.C22H21NO2.C21H17F2NO2/c23-22(24,25)19-3-1-2-15(11-19)12-20(28)13-16-4-5-21(18(10-16)14-27)17-6-8-26-9-7-17;23-22(24,25)21-4-2-1-3-17(21)13-19(28)12-15-5-6-20(18(11-15)14-27)16-7-9-26-10-8-16;23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16;1-26-21-4-2-3-16(14-21)12-20(25)13-17-5-6-22(19(11-17)15-24)18-7-9-23-10-8-18;1-16-3-4-18(15-22(16)25-2)14-21(24)13-17-5-7-19(8-6-17)20-9-11-23-12-10-20;22-18-3-2-16(21(23)12-18)11-19(26)10-14-1-4-20(17(9-14)13-25)15-5-7-24-8-6-15/h2*1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;3-12,15H,13-14H2,1-2H3;1-9,12,25H,10-11,13H2
InChIKeyFMYSDVKFKWQGKJ-UHFFFAOYSA-N
XLogP25.32
TPSA308.60 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002186.36
LogP ≤ 525.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one with MolForge

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Related Compounds

4-[3-[6-[3,5-Bis(2-fluoro-4-pyridinyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]-4-[2-(2-carboxyethyl)-3-[6-(3,5-dipyridin-4-ylphenoxy)hexyl]phenoxy]butanoic acid
CID 91330839
1-[3-(Difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one
CID 148829384
(1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one
CID 158045741
1-[2-(Difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(2-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-5-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one
CID 158731585
(1E,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;(1E,4E)-1-(3,5-dimethoxyphenyl)-5-(3-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-2-ylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1,5-dipyridin-4-ylpenta-1,4-dien-3-one;(1E,4E)-1-(3-methylphenyl)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 158843348
1-[4-[3-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone;1-[4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone;1-[4-[6-methoxy-5-[2-[[(5S)-5-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4-(trifluoromethyl)phenyl]-3-pyridinyl]-3-methylphenyl]ethanone
CID 158952680
1-[4-[3-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-methoxy-3-pyridinyl]-4-methoxyphenyl]-3-methylphenyl]ethanone;1-[4-[5-[2-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylphenyl]ethanone;1-[4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(5S)-5-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylphenyl]ethanone
CID 159150386
cumene;N-[2,6-di(propan-2-yl)phenyl]-1-(2-propan-2-ylphenyl)methanimine;1-methoxy-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;tris(1-methyl-2-propan-2-ylbenzene);bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;1,2,3,4,5-pentafluoro-6-propan-2-ylbenzene;1-phenyl-2-propan-2-ylbenzene;1-propan-2-yl-3,5-bis(trifluoromethyl)benzene;propan-2-ylcyclohexane;2-propan-2-ylfuran;(2-propan-2-ylphenyl)methanol;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 159405308
3,3-Difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
CID 159602554
7-(3,5-Difluorophenyl)-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;7-(4-ethoxyphenyl)-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;7-(3-methoxy-4-methylphenyl)-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;7-methyl-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;7-(3-methylphenyl)-2-(2-methyl-4-pyridinyl)-3,5-dihydro-1-benzazepin-4-one;2-(2-methyl-4-pyridinyl)-7-[4-methyl-2-(trifluoromethyl)phenyl]-3,5-dihydro-1-benzazepin-4-one
CID 159730844
Bis(1,3-difluoro-2,5-dimethylbenzene);1,4-difluoro-2,5-dimethylbenzene;2,3-difluoro-1,4-dimethylbenzene;bis(1,1-difluoro-2,5-dimethylcyclohexane);3,4-difluoro-1-methoxy-2,5-dimethylbenzene;2,5-dimethylbenzaldehyde;1,4-dimethylcyclohexane;tris(2,5-dimethylpyridine);bis(2-fluoro-1,4-dimethylbenzene);bis(1-fluoro-1,4-dimethylcyclohexane);bis(2-fluoro-3,6-dimethylpyridine);1,2,4,5-tetrafluoro-3,6-dimethylbenzene;bis(1,1,2,5-tetramethylcyclohexane);bis(1,2,4-trimethylbenzene);bis(1,1,4-trimethylcyclohexane);bis(2,3,6-trimethylpyridine);tris(1,4-xylene)
CID 160040459
1-Chloro-2,3-di(propan-2-yl)benzene;1,4-difluoro-2,3-di(propan-2-yl)benzene;1,2-di(propan-2-yl)benzene;2,3-di(propan-2-yl)phenol;1-[3,4-di(propan-2-yl)phenyl]but-3-en-2-one;2,3-di(propan-2-yl)pyridine;bis(3,4-di(propan-2-yl)pyridine);2,3-di(propan-2-yl)-6-(trifluoromethyl)pyridine;bis(1-fluoro-2,3-di(propan-2-yl)benzene);2-fluoro-3,4-di(propan-2-yl)pyridine;2-fluoro-4,5-di(propan-2-yl)pyridine;3-fluoro-4,5-di(propan-2-yl)pyridine;6-fluoro-2,3-di(propan-2-yl)pyridine;1-fluoro-4-methoxy-2,3-di(propan-2-yl)benzene;1-methoxy-2,3-di(propan-2-yl)benzene;4-methoxy-1,2-di(propan-2-yl)benzene;2-methoxy-4,5-di(propan-2-yl)pyridine;6-methoxy-2,3-di(propan-2-yl)pyridine;2-methyl-4,5-di(propan-2-yl)pyridine;6-methyl-2,3-di(propan-2-yl)pyridine;1-propan-2-yl-6-propan-2-ylidenecyclohexa-1,4-diene
CID 160604031

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one (CID 158081106) is 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one is COc1cc(CC(=O)Cc2ccc(-c3ccncc3)cc2)ccc1C.COc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccc(F)cc1F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(-c2ccncc2)c(CO)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one?
The InChIKey is FMYSDVKFKWQGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18F3NO2.C22H19F2NO3.C22H21NO3.C22H21NO2.C21H17F2NO2/c23-22(24,25)19-3-1-2-15(11-19)12-20(28)13-16-4-5-21(18(10-16)14-27)17-6-8-26-9-7-17;23-22(24,25)21-4-2-1-3-17(21)13-19(28)12-15-5-6-20(18(11-15)14-27)16-7-9-26-10-8-16;23-22(24)28-21-4-2-1-3-17(21)13-19(27)12-15-5-6-20(18(11-15)14-26)16-7-9-25-10-8-16;1-26-21-4-2-3-16(14-21)12-20(25)13-17-5-6-22(19(11-17)15-24)18-7-9-23-10-8-18;1-16-3-4-18(15-22(16)25-2)14-21(24)13-17-5-7-19(8-6-17)20-9-11-23-12-10-20;22-18-3-2-16(21(23)12-18)11-19(26)10-14-1-4-20(17(9-14)13-25)15-5-7-24-8-6-15/h2*1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;3-12,15H,13-14H2,1-2H3;1-9,12,25H,10-11,13H2.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one?
1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one has a molecular weight of 2186.36 g/mol, XLogP of 25.32, 39 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-(2,4-difluorophenyl)-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-(3-methoxy-4-methylphenyl)-3-(4-pyridin-4-ylphenyl)propan-2-one is sourced from PubChem (CID 158081106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).