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

C139H114BrClF9N15O14 — CID 161110134

IUPACN-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide
SMILESCC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)[nH]c3c2)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)cc1C(=O)Nc1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C27H20F3NO2.C26H24N2O2.C23H18F3NO2.C22H23N3O4.C21H14ClF3N4O2.C20H15BrN4O2/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;1-18-12-13-19(14-23(18)25(30)28-22-10-5-4-6-11-22)15-24(29)20-8-7-9-21(16-20)26(2,3)17-27;1-15-10-11-16(12-20(15)22(29)27-19-8-3-2-4-9-19)13-21(28)17-6-5-7-18(14-17)23(24,25)26;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;1-11(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;1-12(26)18-10-16(8-9-22-18)27-15-6-7-17-19(11-15)25-20(24-17)23-14-4-2-13(21)3-5-14/h2-12,14-15H,13,16H2,1H3;4-14,16H,15H2,1-3H3,(H,28,30);2-12,14H,13H2,1H3,(H,27,29);3-6,8-11,26-27H,7,12-13H2,1-2H3,(H,24,28);2-10H,1H3,(H2,27,28,29);2-11H,1H3,(H2,23,24,25)
InChIKeyUJORFRNMAAYVOY-UHFFFAOYSA-N
MW2504.87 g/mol
LogP32.09
Rot. Bonds34

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

N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide (PubChem CID 161110134) has the molecular formula C139H114BrClF9N15O14 and a molecular weight of 2504.87 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)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide.

Molecular Properties

Compound NameN-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide
PubChem CID161110134
Molecular FormulaC139H114BrClF9N15O14
Molecular Weight2504.87 g/mol
Exact Mass2501.74
IUPAC NameN-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide
SMILESCC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)[nH]c3c2)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)cc1C(=O)Nc1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C27H20F3NO2.C26H24N2O2.C23H18F3NO2.C22H23N3O4.C21H14ClF3N4O2.C20H15BrN4O2/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;1-18-12-13-19(14-23(18)25(30)28-22-10-5-4-6-11-22)15-24(29)20-8-7-9-21(16-20)26(2,3)17-27;1-15-10-11-16(12-20(15)22(29)27-19-8-3-2-4-9-19)13-21(28)17-6-5-7-18(14-17)23(24,25)26;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;1-11(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;1-12(26)18-10-16(8-9-22-18)27-15-6-7-17-19(11-15)25-20(24-17)23-14-4-2-13(21)3-5-14/h2-12,14-15H,13,16H2,1H3;4-14,16H,15H2,1-3H3,(H,28,30);2-12,14H,13H2,1H3,(H,27,29);3-6,8-11,26-27H,7,12-13H2,1-2H3,(H,24,28);2-10H,1H3,(H2,27,28,29);2-11H,1H3,(H2,23,24,25)
InChIKeyUJORFRNMAAYVOY-UHFFFAOYSA-N
XLogP32.09
TPSA427.53 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002504.87
LogP ≤ 532.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide 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)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide?
The IUPAC name of N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide (CID 161110134) is N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide.
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)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide?
The canonical SMILES for N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide is CC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)[nH]c3c2)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)cc1C(=O)Nc1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ccccc1.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1CC(=O)c1ccc2ncccc2c1.
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)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide?
The InChIKey is UJORFRNMAAYVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO2.C26H24N2O2.C23H18F3NO2.C22H23N3O4.C21H14ClF3N4O2.C20H15BrN4O2/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;1-18-12-13-19(14-23(18)25(30)28-22-10-5-4-6-11-22)15-24(29)20-8-7-9-21(16-20)26(2,3)17-27;1-15-10-11-16(12-20(15)22(29)27-19-8-3-2-4-9-19)13-21(28)17-6-5-7-18(14-17)23(24,25)26;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;1-11(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;1-12(26)18-10-16(8-9-22-18)27-15-6-7-17-19(11-15)25-20(24-17)23-14-4-2-13(21)3-5-14/h2-12,14-15H,13,16H2,1H3;4-14,16H,15H2,1-3H3,(H,28,30);2-12,14H,13H2,1H3,(H,27,29);3-6,8-11,26-27H,7,12-13H2,1-2H3,(H,24,28);2-10H,1H3,(H2,27,28,29);2-11H,1H3,(H2,23,24,25).
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)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide?
N-[3-[6-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]pyrazin-2-yl]phenyl]acetamide;1-[4-[[2-(4-bromoanilino)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide has a molecular weight of 2504.87 g/mol, XLogP of 32.09, 34 rotatable bonds, 9 hydrogen bond donors, and 24 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)-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone;5-[2-[3-(2-cyanopropan-2-yl)phenyl]-2-oxoethyl]-2-methyl-N-phenylbenzamide;2-[4-methyl-3-(2-oxo-2-quinolin-6-ylethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-methyl-5-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl]-N-phenylbenzamide is sourced from PubChem (CID 161110134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).