benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate

C136H170BrF30N15O21 — CID 162248366

About benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate

benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate (PubChem CID 162248366) has the molecular formula C136H170BrF30N15O21 and a molecular weight of 3000.78 g/mol. Its IUPAC name is benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate.

Molecular Properties

• Compound Name: benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate
• PubChem CID: 162248366
• Molecular Formula: C136H170BrF30N15O21
• Molecular Weight: 3000.78 g/mol
• Exact Mass: 2998.14
• IUPAC Name: benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate
• SMILES: CCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.CCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.CCOC(=O)C(F)(F)CBr.CCOC(=O)C(F)(F)CN.CCOC(=O)C(F)(F)CN=[N+]=[N-].CCOC(=O)C(F)(F)Cn1c(C(C)(C)C)cc(C(=O)O)c1C.CCOC(=O)C(F)(F)Cn1c(C(C)(C)C)cc(C(=O)OCc2ccccc2)c1C.CNCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CC(F)(F)CO.O=C=O
• InChI: InChI=1S/C22H27F2NO4.C21H26F5N3O.2C21H25F5N2O.C20H23F5N2O2.C15H21F2NO4.C5H7BrF2O2.C5H7F2N3O2.C5H9F2NO2.CO2/c1-6-28-20(27)22(23,24)14-25-15(2)17(12-18(25)21(3,4)5)19(26)29-13-16-10-8-7-9-11-16;1-13-16(18(30)28-15-8-6-7-14(9-15)21(24,25)26)10-17(19(2,3)4)29(13)12-20(22,23)11-27-5;2*1-6-20(22,23)12-28-13(2)16(11-17(28)19(3,4)5)18(29)27-15-9-7-8-14(10-15)21(24,25)26;1-12-15(9-16(18(2,3)4)27(12)10-19(21,22)11-28)17(29)26-14-7-5-6-13(8-14)20(23,24)25;1-6-22-13(21)15(16,17)8-18-9(2)10(12(19)20)7-11(18)14(3,4)5;1-2-10-4(9)5(7,8)3-6;1-2-12-4(11)5(6,7)3-9-10-8;1-2-10-4(9)5(6,7)3-8;2-1-3/h7-12H,6,13-14H2,1-5H3;6-10,27H,11-12H2,1-5H3,(H,28,30);2*7-11H,6,12H2,1-5H3,(H,27,29);5-9,28H,10-11H2,1-4H3,(H,26,29);7H,6,8H2,1-5H3,(H,19,20);2-3H2,1H3;2-3H2,1H3;2-3,8H2,1H3
• InChIKey: ZXQNVLNQHQCRHF-UHFFFAOYSA-N
• XLogP: 33.31
• TPSA: 482.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 43
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3000.78
LogP ≤ 5	33.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate?

The IUPAC name of benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate (CID 162248366) is benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate.

What is the SMILES notation for benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate?

The canonical SMILES for benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate is CCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.CCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.CCOC(=O)C(F)(F)CBr.CCOC(=O)C(F)(F)CN.CCOC(=O)C(F)(F)CN=[N+]=[N-].CCOC(=O)C(F)(F)Cn1c(C(C)(C)C)cc(C(=O)O)c1C.CCOC(=O)C(F)(F)Cn1c(C(C)(C)C)cc(C(=O)OCc2ccccc2)c1C.CNCC(F)(F)Cn1c(C(C)(C)C)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(C(C)(C)C)n1CC(F)(F)CO.O=C=O.

What is the InChIKey of benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate?

The InChIKey is ZXQNVLNQHQCRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO4.C21H26F5N3O.2C21H25F5N2O.C20H23F5N2O2.C15H21F2NO4.C5H7BrF2O2.C5H7F2N3O2.C5H9F2NO2.CO2/c1-6-28-20(27)22(23,24)14-25-15(2)17(12-18(25)21(3,4)5)19(26)29-13-16-10-8-7-9-11-16;1-13-16(18(30)28-15-8-6-7-14(9-15)21(24,25)26)10-17(19(2,3)4)29(13)12-20(22,23)11-27-5;2*1-6-20(22,23)12-28-13(2)16(11-17(28)19(3,4)5)18(29)27-15-9-7-8-14(10-15)21(24,25)26;1-12-15(9-16(18(2,3)4)27(12)10-19(21,22)11-28)17(29)26-14-7-5-6-13(8-14)20(23,24)25;1-6-22-13(21)15(16,17)8-18-9(2)10(12(19)20)7-11(18)14(3,4)5;1-2-10-4(9)5(7,8)3-6;1-2-12-4(11)5(6,7)3-9-10-8;1-2-10-4(9)5(6,7)3-8;2-1-3/h7-12H,6,13-14H2,1-5H3;6-10,27H,11-12H2,1-5H3,(H,28,30);2*7-11H,6,12H2,1-5H3,(H,27,29);5-9,28H,10-11H2,1-4H3,(H,26,29);7H,6,8H2,1-5H3,(H,19,20);2-3H2,1H3;2-3H2,1H3;2-3,8H2,1H3;.

What are the key properties of benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate?

benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate has a molecular weight of 3000.78 g/mol, XLogP of 33.31, 43 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylate;bis(5-tert-butyl-1-(2,2-difluorobutyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);5-tert-butyl-1-(2,2-difluoro-3-hydroxypropyl)-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-[2,2-difluoro-3-(methylamino)propyl]-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;5-tert-butyl-1-(3-ethoxy-2,2-difluoro-3-oxopropyl)-2-methylpyrrole-3-carboxylic acid;carbon dioxide;ethyl 3-amino-2,2-difluoropropanoate;ethyl 3-azido-2,2-difluoropropanoate;ethyl 3-bromo-2,2-difluoropropanoate is sourced from PubChem (CID 162248366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).