N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen

C91H90F23N25O18 — CID 158407590

About N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen

N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen (PubChem CID 158407590) has the molecular formula C91H90F23N25O18 and a molecular weight of 2258.83 g/mol. Its IUPAC name is N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen
• PubChem CID: 158407590
• Molecular Formula: C91H90F23N25O18
• Molecular Weight: 2258.83 g/mol
• Exact Mass: 2257.65
• IUPAC Name: N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen
• SMILES: COC(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1)(C(C)(F)F)C(F)(F)F.COc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C(F)(F)F.Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(F)c(C(C)(F)F)c(F)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)Nc2ccc(OC(C)(F)F)c(C(F)(F)F)c2)n(C)c1=O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H20F5N5O4.C19H17F6N5O3.C18H16F5N5O4.C17H15F4N5O3.C17H16F3N5O4.3H2/c1-18(21,22)19(34-4,20(23,24)25)11-5-7-12(8-6-11)27-13(31)9-30-10-26-15-14(30)16(32)29(3)17(33)28(15)2;1-17(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(19,20)32-11-5-4-9(6-10(11)18(21,22)23)25-12(29)7-28-8-24-14-13(28)15(30)27(3)16(31)26(14)2;1-17(20,21)12-9(18)4-8(5-10(12)19)23-11(27)6-26-7-22-14-13(26)15(28)25(3)16(29)24(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;;;/h5-8,10H,9H2,1-4H3,(H,27,31);4-7,9H,8H2,1-3H3,(H,27,31);4-6,8H,7H2,1-3H3,(H,25,29);4-5,7H,6H2,1-3H3,(H,23,27);4-6,8H,7H2,1-3H3,(H,22,26);3*1H
• InChIKey: GYWXIEXSGFSOEO-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 482.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.83
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen?

The IUPAC name of N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen (CID 158407590) is N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen.

What is the SMILES notation for N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen?

The canonical SMILES for N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen is COC(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1)(C(C)(F)F)C(F)(F)F.COc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1C(F)(F)F.Cn1c(=O)c2c(ncn2CC(=O)Nc2cc(F)c(C(C)(F)F)c(F)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)Nc2ccc(OC(C)(F)F)c(C(F)(F)F)c2)n(C)c1=O.[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen?

The InChIKey is GYWXIEXSGFSOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N5O4.C19H17F6N5O3.C18H16F5N5O4.C17H15F4N5O3.C17H16F3N5O4.3H2/c1-18(21,22)19(34-4,20(23,24)25)11-5-7-12(8-6-11)27-13(31)9-30-10-26-15-14(30)16(32)29(3)17(33)28(15)2;1-17(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(19,20)32-11-5-4-9(6-10(11)18(21,22)23)25-12(29)7-28-8-24-14-13(28)15(30)27(3)16(31)26(14)2;1-17(20,21)12-9(18)4-8(5-10(12)19)23-11(27)6-26-7-22-14-13(26)15(28)25(3)16(29)24(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;;;/h5-8,10H,9H2,1-4H3,(H,27,31);4-7,9H,8H2,1-3H3,(H,27,31);4-6,8H,7H2,1-3H3,(H,25,29);4-5,7H,6H2,1-3H3,(H,23,27);4-6,8H,7H2,1-3H3,(H,22,26);3*1H.

What are the key properties of N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen?

N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen has a molecular weight of 2258.83 g/mol, XLogP of 9.97, 24 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,1-difluoroethoxy)-3-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethyl)-3,5-difluorophenyl]-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-methoxy-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,1,3,3-pentafluoro-2-methoxybutan-2-yl)phenyl]acetamide;molecular hydrogen is sourced from PubChem (CID 158407590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).