N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone

C142H118BrClF9N13O14 — CID 158332859

IUPACN-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1.CC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1.COc1cc(Cc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(CO)c1CO.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1CC(=O)c1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccc2ncccc2c1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccccc1
InChIInChI=1S/C27H20F3NO2.C27H25NO2.C24H19F3O2.C22H23N3O4.C21H17BrN4O2.C21H14ClF3N4O2/c1-17-7-8-18(13-25(32)20-4-2-6-23(15-20)27(28,29)30)12-22(17)16-26(33)21-9-10-24-19(14-21)5-3-11-31-24;1-19-12-13-20(14-23(19)17-26(30)21-8-5-4-6-9-21)15-25(29)22-10-7-11-24(16-22)27(2,3)18-28;1-16-10-11-17(12-20(16)15-23(29)18-6-3-2-4-7-18)13-22(28)19-8-5-9-21(14-19)24(25,26)27;1-14(28)24-18-5-3-4-16(9-18)21-11-23-10-19(25-21)7-15-6-17(12-26)20(13-27)22(8-15)29-2;1-13(27)18-11-17(9-10-23-18)28-16-7-8-20-19(12-16)25-21(26(20)2)24-15-5-3-14(22)4-6-15;1-11(30)18-9-14(6-7-26-18)31-13-3-5-17-19(10-13)29-20(28-17)27-12-2-4-16(22)15(8-12)21(23,24)25/h2-12,14-15H,13,16H2,1H3;4-14,16H,15,17H2,1-3H3;2-12,14H,13,15H2,1H3;3-6,8-11,26-27H,7,12-13H2,1-2H3,(H,24,28);3-12H,1-2H3,(H,24,25);2-10H,1H3,(H2,27,28,29)
InChIKeyGQFJIDZCPGOMOD-UHFFFAOYSA-N
MW2516.92 g/mol
LogP32.45
Rot. Bonds36

About N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone

N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 158332859) has the molecular formula C142H118BrClF9N13O14 and a molecular weight of 2516.92 g/mol. Its IUPAC name is N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound NameN-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID158332859
Molecular FormulaC142H118BrClF9N13O14
Molecular Weight2516.92 g/mol
Exact Mass2513.76
IUPAC NameN-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1.CC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1.COc1cc(Cc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(CO)c1CO.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1CC(=O)c1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccc2ncccc2c1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccccc1
InChIInChI=1S/C27H20F3NO2.C27H25NO2.C24H19F3O2.C22H23N3O4.C21H17BrN4O2.C21H14ClF3N4O2/c1-17-7-8-18(13-25(32)20-4-2-6-23(15-20)27(28,29)30)12-22(17)16-26(33)21-9-10-24-19(14-21)5-3-11-31-24;1-19-12-13-20(14-23(19)17-26(30)21-8-5-4-6-9-21)15-25(29)22-10-7-11-24(16-22)27(2,3)18-28;1-16-10-11-17(12-20(16)15-23(29)18-6-3-2-4-7-18)13-22(28)19-8-5-9-21(14-19)24(25,26)27;1-14(28)24-18-5-3-4-16(9-18)21-11-23-10-19(25-21)7-15-6-17(12-26)20(13-27)22(8-15)29-2;1-13(27)18-11-17(9-10-23-18)28-16-7-8-20-19(12-16)25-21(26(20)2)24-15-5-3-14(22)4-6-15;1-11(30)18-9-14(6-7-26-18)31-13-3-5-17-19(10-13)29-20(28-17)27-12-2-4-16(22)15(8-12)21(23,24)25/h2-12,14-15H,13,16H2,1H3;4-14,16H,15,17H2,1-3H3;2-12,14H,13,15H2,1H3;3-6,8-11,26-27H,7,12-13H2,1-2H3,(H,24,28);3-12H,1-2H3,(H,24,25);2-10H,1H3,(H2,27,28,29)
InChIKeyGQFJIDZCPGOMOD-UHFFFAOYSA-N
XLogP32.45
TPSA392.61 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds36
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002516.92
LogP ≤ 532.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone (CID 158332859) is N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1.CC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1.COc1cc(Cc2cncc(-c3cccc(NC(C)=O)c3)n2)cc(CO)c1CO.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1CC(=O)c1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccc2ncccc2c1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccccc1.
What is the InChIKey of N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GQFJIDZCPGOMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO2.C27H25NO2.C24H19F3O2.C22H23N3O4.C21H17BrN4O2.C21H14ClF3N4O2/c1-17-7-8-18(13-25(32)20-4-2-6-23(15-20)27(28,29)30)12-22(17)16-26(33)21-9-10-24-19(14-21)5-3-11-31-24;1-19-12-13-20(14-23(19)17-26(30)21-8-5-4-6-9-21)15-25(29)22-10-7-11-24(16-22)27(2,3)18-28;1-16-10-11-17(12-20(16)15-23(29)18-6-3-2-4-7-18)13-22(28)19-8-5-9-21(14-19)24(25,26)27;1-14(28)24-18-5-3-4-16(9-18)21-11-23-10-19(25-21)7-15-6-17(12-26)20(13-27)22(8-15)29-2;1-13(27)18-11-17(9-10-23-18)28-16-7-8-20-19(12-16)25-21(26(20)2)24-15-5-3-14(22)4-6-15;1-11(30)18-9-14(6-7-26-18)31-13-3-5-17-19(10-13)29-20(28-17)27-12-2-4-16(22)15(8-12)21(23,24)25/h2-12,14-15H,13,16H2,1H3;4-14,16H,15,17H2,1-3H3;2-12,14H,13,15H2,1H3;3-6,8-11,26-27H,7,12-13H2,1-2H3,(H,24,28);3-12H,1-2H3,(H,24,25);2-10H,1H3,(H2,27,28,29).
What are the key properties of N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone?
N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2516.92 g/mol, XLogP of 32.45, 36 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;2-methyl-2-[3-[2-(4-methyl-3-phenacylphenyl)acetyl]phenyl]propanenitrile;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-(4-methyl-3-phenacylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 158332859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).