N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen

C95H108F9N25O16 — CID 161223476

About N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen

N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen (PubChem CID 161223476) has the molecular formula C95H108F9N25O16 and a molecular weight of 2027.05 g/mol. Its IUPAC name is N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen
• PubChem CID: 161223476
• Molecular Formula: C95H108F9N25O16
• Molecular Weight: 2027.05 g/mol
• Exact Mass: 2025.83
• IUPAC Name: N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen
• SMILES: C=C(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1)C(C)(F)F.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1)C(C)(F)F.COC(C)(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1)C(C)(F)F.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(C)(F)C(C)(F)F)cc2)n(C)c1=O.[H][H].[H][H]
• InChI: InChI=1S/C20H23F2N5O4.C19H20F3N5O3.C19H21F2N5O3.C19H19F2N5O3.C18H21N5O3.2H2/c1-19(31-5,20(2,21)22)12-6-8-13(9-7-12)24-14(28)10-27-11-23-16-15(27)17(29)26(4)18(30)25(16)3;1-18(20,19(2,21)22)11-5-7-12(8-6-11)24-13(28)9-27-10-23-15-14(27)16(29)26(4)17(30)25(15)3;2*1-11(19(2,20)21)12-5-7-13(8-6-12)23-14(27)9-26-10-22-16-15(26)17(28)25(4)18(29)24(16)3;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;;/h6-9,11H,10H2,1-5H3,(H,24,28);5-8,10H,9H2,1-4H3,(H,24,28);5-8,10-11H,9H2,1-4H3,(H,23,27);5-8,10H,1,9H2,2-4H3,(H,23,27);5-8,10-11H,9H2,1-4H3,(H,20,24);2*1H
• InChIKey: UXUYYTFJDRFFNU-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 463.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 25
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.05
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen?

The IUPAC name of N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen (CID 161223476) is N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen.

What is the SMILES notation for N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen?

The canonical SMILES for N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen is C=C(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1)C(C)(F)F.CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.CC(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1)C(C)(F)F.COC(C)(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1)C(C)(F)F.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(C(C)(F)C(C)(F)F)cc2)n(C)c1=O.[H][H].[H][H].

What is the InChIKey of N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen?

The InChIKey is UXUYYTFJDRFFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O4.C19H20F3N5O3.C19H21F2N5O3.C19H19F2N5O3.C18H21N5O3.2H2/c1-19(31-5,20(2,21)22)12-6-8-13(9-7-12)24-14(28)10-27-11-23-16-15(27)17(29)26(4)18(30)25(16)3;1-18(20,19(2,21)22)11-5-7-12(8-6-11)24-13(28)9-27-10-23-15-14(27)16(29)26(4)17(30)25(15)3;2*1-11(19(2,20)21)12-5-7-13(8-6-12)23-14(27)9-26-10-22-16-15(26)17(28)25(4)18(29)24(16)3;1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3;;/h6-9,11H,10H2,1-5H3,(H,24,28);5-8,10H,9H2,1-4H3,(H,24,28);5-8,10-11H,9H2,1-4H3,(H,23,27);5-8,10H,1,9H2,2-4H3,(H,23,27);5-8,10-11H,9H2,1-4H3,(H,20,24);2*1H.

What are the key properties of N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen?

N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen has a molecular weight of 2027.05 g/mol, XLogP of 8.76, 25 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,3-difluorobutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(3,3-difluoro-2-methoxybutan-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,3,3-trifluorobutan-2-yl)phenyl]acetamide;molecular hydrogen is sourced from PubChem (CID 161223476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).