N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen

C87H88ClF16N25O17 — CID 159750423

About N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen

N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen (PubChem CID 159750423) has the molecular formula C87H88ClF16N25O17 and a molecular weight of 2095.24 g/mol. Its IUPAC name is N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen
• PubChem CID: 159750423
• Molecular Formula: C87H88ClF16N25O17
• Molecular Weight: 2095.24 g/mol
• Exact Mass: 2093.62
• IUPAC Name: N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen
• SMILES: Cc1c(F)cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1F.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C(F)(F)F.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(C)(F)F)c(Cl)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(F)(C(C)(F)F)C(F)(F)F)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC(C)(F)OC3(F)F)n(C)c1=O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H17F6N5O3.C18H16F3N5O5.C17H16ClF2N5O3.C17H16F3N5O3.C16H15F2N5O3.4H2/c1-17(20,21)18(22,19(23,24)25)10-4-6-11(7-5-10)27-12(31)8-30-9-26-14-13(30)15(32)29(3)16(33)28(14)2;1-17(19)30-11-6-9(4-5-10(11)18(20,21)31-17)23-12(27)7-26-8-22-14-13(26)15(28)25(3)16(29)24(14)2;1-17(19,20)10-5-4-9(6-11(10)18)22-12(26)7-25-8-21-14-13(25)15(27)24(3)16(28)23(14)2;1-9-4-5-10(6-11(9)17(18,19)20)22-12(26)7-25-8-21-14-13(25)15(27)24(3)16(28)23(14)2;1-8-10(17)4-9(5-11(8)18)20-12(24)6-23-7-19-14-13(23)15(25)22(3)16(26)21(14)2;;;;/h4-7,9H,8H2,1-3H3,(H,27,31);4-6,8H,7H2,1-3H3,(H,23,27);2*4-6,8H,7H2,1-3H3,(H,22,26);4-5,7H,6H2,1-3H3,(H,20,24);4*1H
• InChIKey: NDOSMPVFHPWZPY-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 473.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 18
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.24
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen?

The IUPAC name of N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen (CID 159750423) is N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen.

What is the SMILES notation for N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen?

The canonical SMILES for N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen is Cc1c(F)cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1F.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C(F)(F)F.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(C)(F)F)c(Cl)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(F)(C(C)(F)F)C(F)(F)F)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc3c(c2)OC(C)(F)OC3(F)F)n(C)c1=O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen?

The InChIKey is NDOSMPVFHPWZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N5O3.C18H16F3N5O5.C17H16ClF2N5O3.C17H16F3N5O3.C16H15F2N5O3.4H2/c1-17(20,21)18(22,19(23,24)25)10-4-6-11(7-5-10)27-12(31)8-30-9-26-14-13(30)15(32)29(3)16(33)28(14)2;1-17(19)30-11-6-9(4-5-10(11)18(20,21)31-17)23-12(27)7-26-8-22-14-13(26)15(28)25(3)16(29)24(14)2;1-17(19,20)10-5-4-9(6-11(10)18)22-12(26)7-25-8-21-14-13(25)15(27)24(3)16(28)23(14)2;1-9-4-5-10(6-11(9)17(18,19)20)22-12(26)7-25-8-21-14-13(25)15(27)24(3)16(28)23(14)2;1-8-10(17)4-9(5-11(8)18)20-12(24)6-23-7-19-14-13(23)15(25)22(3)16(26)21(14)2;;;;/h4-7,9H,8H2,1-3H3,(H,27,31);4-6,8H,7H2,1-3H3,(H,23,27);2*4-6,8H,7H2,1-3H3,(H,22,26);4-5,7H,6H2,1-3H3,(H,20,24);4*1H.

What are the key properties of N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen?

N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen has a molecular weight of 2095.24 g/mol, XLogP of 8.51, 18 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-(3,5-difluoro-4-methylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,4-trifluoro-2-methyl-1,3-benzodioxin-7-yl)acetamide;molecular hydrogen is sourced from PubChem (CID 159750423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).