1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride

C133H137BBr2Cl4F12N8O23 — CID 159732518

About 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride

1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride (PubChem CID 159732518) has the molecular formula C133H137BBr2Cl4F12N8O23 and a molecular weight of 2756.00 g/mol. Its IUPAC name is 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride
• PubChem CID: 159732518
• Molecular Formula: C133H137BBr2Cl4F12N8O23
• Molecular Weight: 2756.00 g/mol
• Exact Mass: 2750.68
• IUPAC Name: 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride
• SMILES: CC1(C)O[C@@H](C(=O)O)[C@H](C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)O1.CCOc1cc(F)ccc1-c1ccc(CN)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)C(F)(F)F)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@@H]2OC(C)(C)O[C@H]2C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.CCOc1cc(F)ccc1Br.Cl.O=C(NCc1ccc(B(O)O)cc1)C(F)(F)F.Oc1cc(F)ccc1Br
• InChI: InChI=1S/C32H34ClFN2O5.C29H30ClFN2O5.C17H20ClNO5.C17H15F4NO2.C15H16FNO.C9H9BF3NO3.C8H8BrFO.C6H4BrFO.ClH/c1-4-39-27-18-24(34)14-15-25(27)21-12-10-20(11-13-21)19-35-30(37)28-29(41-32(2,3)40-28)31(38)36-16-6-9-26(36)22-7-5-8-23(33)17-22;1-2-38-25-16-22(31)12-13-23(25)19-10-8-18(9-11-19)17-32-28(36)26(34)27(35)29(37)33-14-4-7-24(33)20-5-3-6-21(30)15-20;1-17(2)23-13(14(24-17)16(21)22)15(20)19-8-4-7-12(19)10-5-3-6-11(18)9-10;1-2-24-15-9-13(18)7-8-14(15)12-5-3-11(4-6-12)10-22-16(23)17(19,20)21;1-2-18-15-9-13(16)7-8-14(15)12-5-3-11(10-17)4-6-12;11-9(12,13)8(15)14-5-6-1-3-7(4-2-6)10(16)17;1-2-11-8-5-6(10)3-4-7(8)9;7-5-2-1-4(8)3-6(5)9;/h5,7-8,10-15,17-18,26,28-29H,4,6,9,16,19H2,1-3H3,(H,35,37);3,5-6,8-13,15-16,24,26-27,34-35H,2,4,7,14,17H2,1H3,(H,32,36);3,5-6,9,12-14H,4,7-8H2,1-2H3,(H,21,22);3-9H,2,10H2,1H3,(H,22,23);3-9H,2,10,17H2,1H3;1-4,16-17H,5H2,(H,14,15);3-5H,2H2,1H3;1-3,9H;1H/t26-,28-,29-;24-,26-,27-;12-,13-,14-;;;;;;/m111....../s1
• InChIKey: YSLSIFWTIVNGLO-IUIBJTHZSA-N
• XLogP: 25.57
• TPSA: 424.87 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2756.00
LogP ≤ 5	25.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride?

The IUPAC name of 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride (CID 159732518) is 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride.

What is the SMILES notation for 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride?

The canonical SMILES for 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride is CC1(C)O[C@@H](C(=O)O)[C@H](C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)O1.CCOc1cc(F)ccc1-c1ccc(CN)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)C(F)(F)F)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@@H]2OC(C)(C)O[C@H]2C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.CCOc1cc(F)ccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cc1.CCOc1cc(F)ccc1Br.Cl.O=C(NCc1ccc(B(O)O)cc1)C(F)(F)F.Oc1cc(F)ccc1Br.

What is the InChIKey of 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride?

The InChIKey is YSLSIFWTIVNGLO-IUIBJTHZSA-N. The full InChI is InChI=1S/C32H34ClFN2O5.C29H30ClFN2O5.C17H20ClNO5.C17H15F4NO2.C15H16FNO.C9H9BF3NO3.C8H8BrFO.C6H4BrFO.ClH/c1-4-39-27-18-24(34)14-15-25(27)21-12-10-20(11-13-21)19-35-30(37)28-29(41-32(2,3)40-28)31(38)36-16-6-9-26(36)22-7-5-8-23(33)17-22;1-2-38-25-16-22(31)12-13-23(25)19-10-8-18(9-11-19)17-32-28(36)26(34)27(35)29(37)33-14-4-7-24(33)20-5-3-6-21(30)15-20;1-17(2)23-13(14(24-17)16(21)22)15(20)19-8-4-7-12(19)10-5-3-6-11(18)9-10;1-2-24-15-9-13(18)7-8-14(15)12-5-3-11(4-6-12)10-22-16(23)17(19,20)21;1-2-18-15-9-13(16)7-8-14(15)12-5-3-11(10-17)4-6-12;11-9(12,13)8(15)14-5-6-1-3-7(4-2-6)10(16)17;1-2-11-8-5-6(10)3-4-7(8)9;7-5-2-1-4(8)3-6(5)9;/h5,7-8,10-15,17-18,26,28-29H,4,6,9,16,19H2,1-3H3,(H,35,37);3,5-6,8-13,15-16,24,26-27,34-35H,2,4,7,14,17H2,1H3,(H,32,36);3,5-6,9,12-14H,4,7-8H2,1-2H3,(H,21,22);3-9H,2,10H2,1H3,(H,22,23);3-9H,2,10,17H2,1H3;1-4,16-17H,5H2,(H,14,15);3-5H,2H2,1H3;1-3,9H;1H/t26-,28-,29-;24-,26-,27-;12-,13-,14-;;;;;;/m111....../s1.

What are the key properties of 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride?

1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride has a molecular weight of 2756.00 g/mol, XLogP of 25.57, 34 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-ethoxy-4-fluorobenzene;2-bromo-5-fluorophenol;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;(4R,5R)-5-[(2R)-2-(3-chlorophenyl)pyrrolidine-1-carbonyl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxamide;(2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,3-dihydroxy-4-oxobutanamide;[4-(2-ethoxy-4-fluorophenyl)phenyl]methanamine;N-[[4-(2-ethoxy-4-fluorophenyl)phenyl]methyl]-2,2,2-trifluoroacetamide;[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]boronic acid;hydrochloride is sourced from PubChem (CID 159732518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).