N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen

C87H92ClF12N25O17 — CID 159756955

About N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen

N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen (PubChem CID 159756955) has the molecular formula C87H92ClF12N25O17 and a molecular weight of 2023.28 g/mol. Its IUPAC name is N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen
• PubChem CID: 159756955
• Molecular Formula: C87H92ClF12N25O17
• Molecular Weight: 2023.28 g/mol
• Exact Mass: 2021.66
• IUPAC Name: N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen
• SMILES: C=C(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl)C(C)(F)F.CC(F)C(F)(F)Oc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.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(OC(C)(F)F)cc2)n(C)c1=O.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H18ClF2N5O3.C18H18F3N5O4.C17H16F3N5O3.C17H17F2N5O4.C16H15F2N5O3.4H2/c1-10(19(2,21)22)12-6-5-11(7-13(12)20)24-14(28)8-27-9-23-16-15(27)17(29)26(4)18(30)25(16)3;1-10(19)18(20,21)30-12-6-4-11(5-7-12)23-13(27)8-26-9-22-15-14(26)16(28)25(3)17(29)24(15)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;1-17(18,19)28-11-6-4-10(5-7-11)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(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;;;;/h5-7,9H,1,8H2,2-4H3,(H,24,28);4-7,9-10H,8H2,1-3H3,(H,23,27);4-6,8H,7H2,1-3H3,(H,22,26);4-7,9H,8H2,1-3H3,(H,21,25);4-5,7H,6H2,1-3H3,(H,20,24);4*1H
• InChIKey: NEJSPEQFWBJMNE-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 473.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.28
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen?

The IUPAC name of N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen (CID 159756955) is N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen.

What is the SMILES notation for N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen?

The canonical SMILES for N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen is C=C(c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl)C(C)(F)F.CC(F)C(F)(F)Oc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.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(OC(C)(F)F)cc2)n(C)c1=O.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen?

The InChIKey is NEJSPEQFWBJMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O3.C18H18F3N5O4.C17H16F3N5O3.C17H17F2N5O4.C16H15F2N5O3.4H2/c1-10(19(2,21)22)12-6-5-11(7-13(12)20)24-14(28)8-27-9-23-16-15(27)17(29)26(4)18(30)25(16)3;1-10(19)18(20,21)30-12-6-4-11(5-7-12)23-13(27)8-26-9-22-15-14(26)16(28)25(3)17(29)24(15)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;1-17(18,19)28-11-6-4-10(5-7-11)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(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;;;;/h5-7,9H,1,8H2,2-4H3,(H,24,28);4-7,9-10H,8H2,1-3H3,(H,23,27);4-6,8H,7H2,1-3H3,(H,22,26);4-7,9H,8H2,1-3H3,(H,21,25);4-5,7H,6H2,1-3H3,(H,20,24);4*1H.

What are the key properties of N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen?

N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen has a molecular weight of 2023.28 g/mol, XLogP of 7.90, 22 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(3,3-difluorobut-1-en-2-yl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-(1,1-difluoroethoxy)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-methyl-3-(trifluoromethyl)phenyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(1,1,2-trifluoropropoxy)phenyl]acetamide;molecular hydrogen is sourced from PubChem (CID 159756955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).