N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-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]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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

C88H89ClF17N25O16S2 — CID 160869859

About N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-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]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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 160869859) has the molecular formula C88H89ClF17N25O16S2 and a molecular weight of 2175.39 g/mol. Its IUPAC name is N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-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]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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: 160869859
• Molecular Formula: C88H89ClF17N25O16S2
• Molecular Weight: 2175.39 g/mol
• Exact Mass: 2173.58
• IUPAC Name: N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-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]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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: CSc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C(F)(F)F.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)Nc2ccc3c(c2)OC(C)(F)OC3(F)F)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=S)Nc2ccc(C(F)(C(C)(F)F)C(F)(F)F)cc2)n(C)c1=O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H17F6N5O2S.C18H16F3N5O5.C17H16ClF2N5O3.C17H16F3N5O3S.C17H16F3N5O3.4H2/c1-17(20,21)18(22,19(23,24)25)10-4-6-11(7-5-10)27-12(33)8-30-9-26-14-13(30)15(31)29(3)16(32)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;1-23-14-13(15(27)24(2)16(23)28)25(8-21-14)7-12(26)22-9-4-5-11(29-3)10(6-9)17(18,19)20;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;;;;/h4-7,9H,8H2,1-3H3,(H,27,33);4-6,8H,7H2,1-3H3,(H,23,27);4-6,8H,7H2,1-3H3,(H,22,26);4-6,8H,7H2,1-3H3,(H,22,26);4-6,8H,7H2,1-3H3,(H,22,26);4*1H
• InChIKey: SLPPWQNRBJEVLY-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 455.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 19
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2175.39
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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 160869859) is N-[3-chloro-4-(1,1-difluoroethyl)phenyl]-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]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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 CSc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C(F)(F)F.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)Nc2ccc3c(c2)OC(C)(F)OC3(F)F)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=S)Nc2ccc(C(F)(C(C)(F)F)C(F)(F)F)cc2)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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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 SLPPWQNRBJEVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N5O2S.C18H16F3N5O5.C17H16ClF2N5O3.C17H16F3N5O3S.C17H16F3N5O3.4H2/c1-17(20,21)18(22,19(23,24)25)10-4-6-11(7-5-10)27-12(33)8-30-9-26-14-13(30)15(31)29(3)16(32)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;1-23-14-13(15(27)24(2)16(23)28)25(8-21-14)7-12(26)22-9-4-5-11(29-3)10(6-9)17(18,19)20;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;;;;/h4-7,9H,8H2,1-3H3,(H,27,33);4-6,8H,7H2,1-3H3,(H,23,27);4-6,8H,7H2,1-3H3,(H,22,26);4-6,8H,7H2,1-3H3,(H,22,26);4-6,8H,7H2,1-3H3,(H,22,26);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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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 2175.39 g/mol, XLogP of 10.46, 19 rotatable bonds, 5 hydrogen bond donors, and 38 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;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,2,3,3-hexafluorobutan-2-yl)phenyl]ethanethioamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-methylsulfanyl-3-(trifluoromethyl)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 160869859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).