4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C105H123BrF12N22O17Si2 — CID 162130040

About 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 162130040) has the molecular formula C105H123BrF12N22O17Si2 and a molecular weight of 2329.33 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 162130040
• Molecular Formula: C105H123BrF12N22O17Si2
• Molecular Weight: 2329.33 g/mol
• Exact Mass: 2326.80
• IUPAC Name: 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
• SMILES: CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC(=O)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.O=C(CBr)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.O=C(O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C33H42F3N7O5Si.C27H28F3N7O4.C20H32N6O3Si.C13H11BrF3NO2.C12H10F3NO3/c1-6-11-40-30-28(31(46)41(12-7-2)32(40)47)43(21-48-13-14-49(3,4)5)29(38-30)23-17-37-39(18-23)20-26(44)22-15-27(45)42(19-22)25-10-8-9-24(16-25)33(34,35)36;1-3-8-35-24-22(25(40)36(9-4-2)26(35)41)32-23(33-24)17-12-31-34(13-17)15-20(38)16-10-21(39)37(14-16)19-7-5-6-18(11-19)27(28,29)30;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;14-6-11(19)8-4-12(20)18(7-8)10-3-1-2-9(5-10)13(15,16)17;13-12(14,15)8-2-1-3-9(5-8)16-6-7(11(18)19)4-10(16)17/h8-10,16-18,22H,6-7,11-15,19-21H2,1-5H3;5-7,11-13,16H,3-4,8-10,14-15H2,1-2H3,(H,32,33);12-13H,6-11,14H2,1-5H3,(H,21,22);1-3,5,8H,4,6-7H2;1-3,5,7H,4,6H2,(H,18,19)
• InChIKey: ZINSNUHWDCBCRX-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 448.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 38
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2329.33
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 162130040) is 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is CCCn1c(=O)c2[nH]c(-c3cnn(CC(=O)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cn[nH]c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(-c3cnn(CC(=O)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.O=C(CBr)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.O=C(O)C1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.

What is the InChIKey of 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?

The InChIKey is ZINSNUHWDCBCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N7O5Si.C27H28F3N7O4.C20H32N6O3Si.C13H11BrF3NO2.C12H10F3NO3/c1-6-11-40-30-28(31(46)41(12-7-2)32(40)47)43(21-48-13-14-49(3,4)5)29(38-30)23-17-37-39(18-23)20-26(44)22-15-27(45)42(19-22)25-10-8-9-24(16-25)33(34,35)36;1-3-8-35-24-22(25(40)36(9-4-2)26(35)41)32-23(33-24)17-12-31-34(13-17)15-20(38)16-10-21(39)37(14-16)19-7-5-6-18(11-19)27(28,29)30;1-6-8-24-18-16(19(27)25(9-7-2)20(24)28)26(14-29-10-11-30(3,4)5)17(23-18)15-12-21-22-13-15;14-6-11(19)8-4-12(20)18(7-8)10-3-1-2-9(5-10)13(15,16)17;13-12(14,15)8-2-1-3-9(5-8)16-6-7(11(18)19)4-10(16)17/h8-10,16-18,22H,6-7,11-15,19-21H2,1-5H3;5-7,11-13,16H,3-4,8-10,14-15H2,1-2H3,(H,32,33);12-13H,6-11,14H2,1-5H3,(H,21,22);1-3,5,8H,4,6-7H2;1-3,5,7H,4,6H2,(H,18,19).

What are the key properties of 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?

4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 2329.33 g/mol, XLogP of 16.25, 38 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromoacetyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one;1,3-dipropyl-8-(1H-pyrazol-4-yl)-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione;8-[1-[2-oxo-2-[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione;5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162130040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).