1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one

C87H77F5N4O10 — CID 165001142

IUPAC1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1ccccc1)Cc1ccc(-c2ccncc2)c(CO)c1
InChIInChI=1S/C22H18F3NO2.C22H19F2NO3.C22H21NO3.C21H19NO2/c23-22(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;23-15-19-12-17(6-7-21(19)18-8-10-22-11-9-18)14-20(24)13-16-4-2-1-3-5-16/h1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;1-12,23H,13-15H2
InChIKeyIGSKKFJGHDSJLC-UHFFFAOYSA-N
MW1433.58 g/mol
LogP16.01
Rot. Bonds27

About 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one

1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 165001142) has the molecular formula C87H77F5N4O10 and a molecular weight of 1433.58 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
PubChem CID165001142
Molecular FormulaC87H77F5N4O10
Molecular Weight1433.58 g/mol
Exact Mass1432.56
IUPAC Name1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one
SMILESCOc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1ccccc1)Cc1ccc(-c2ccncc2)c(CO)c1
InChIInChI=1S/C22H18F3NO2.C22H19F2NO3.C22H21NO3.C21H19NO2/c23-22(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;23-15-19-12-17(6-7-21(19)18-8-10-22-11-9-18)14-20(24)13-16-4-2-1-3-5-16/h1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;1-12,23H,13-15H2
InChIKeyIGSKKFJGHDSJLC-UHFFFAOYSA-N
XLogP16.01
TPSA219.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.58
LogP ≤ 516.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid
CID 157434431
(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-[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
1-[2-(Difluoromethoxy)phenyl]-3-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]propan-2-one
CID 158081111
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one (CID 165001142) is 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one is COc1cccc(CC(=O)Cc2ccc(-c3ccncc3)c(CO)c2)c1.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1C(F)(F)F.O=C(Cc1ccc(-c2ccncc2)c(CO)c1)Cc1ccccc1OC(F)F.O=C(Cc1ccccc1)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-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is IGSKKFJGHDSJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2.C22H19F2NO3.C22H21NO3.C21H19NO2/c23-22(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;23-15-19-12-17(6-7-21(19)18-8-10-22-11-9-18)14-20(24)13-16-4-2-1-3-5-16/h1-11,27H,12-14H2;1-11,22,26H,12-14H2;2-11,14,24H,12-13,15H2,1H3;1-12,23H,13-15H2.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one?
1-[2-(difluoromethoxy)phenyl]-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-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 1433.58 g/mol, XLogP of 16.01, 27 rotatable bonds, 4 hydrogen bond donors, and 14 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-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-(3-methoxyphenyl)propan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-phenylpropan-2-one;1-[3-(hydroxymethyl)-4-pyridin-4-ylphenyl]-3-[2-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 165001142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).