1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride

C103H130Cl3F9N6O21 — CID 157078144

About 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride (PubChem CID 157078144) has the molecular formula C103H130Cl3F9N6O21 and a molecular weight of 2065.53 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
• PubChem CID: 157078144
• Molecular Formula: C103H130Cl3F9N6O21
• Molecular Weight: 2065.53 g/mol
• Exact Mass: 2062.82
• IUPAC Name: 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
• SMILES: CCN(CC)CC.CCOC(=O)C(F)(F)F.COC(=O)[C@@H]1C[C@@H](O)CN1.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Cl.O=C(N1C[C@H](O)C[C@H]1CO)C(F)(F)F.OC[C@@H]1C[C@@H](O)CN1
• InChI: InChI=1S/C28H28F3NO5.C26H29NO4.C21H19ClO2.C7H10F3NO3.C6H11NO3.C6H15N.C5H11NO2.C4H5F3O2.2ClH/c1-35-24-12-8-20(9-13-24)27(19-6-4-3-5-7-19,21-10-14-25(36-2)15-11-21)37-18-22-16-23(33)17-32(22)26(34)28(29,30)31;1-29-24-12-8-20(9-13-24)26(19-6-4-3-5-7-19,21-10-14-25(30-2)15-11-21)31-18-22-16-23(28)17-27-22;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;8-7(9,10)6(14)11-2-5(13)1-4(11)3-12;1-10-6(9)5-2-4(8)3-7-5;1-4-7(5-2)6-3;7-3-4-1-5(8)2-6-4;1-2-9-3(8)4(5,6)7;;/h3-15,22-23,33H,16-18H2,1-2H3;3-15,22-23,27-28H,16-18H2,1-2H3;3-15H,1-2H3;4-5,12-13H,1-3H2;4-5,7-8H,2-3H2,1H3;4-6H2,1-3H3;4-8H,1-3H2;2H2,1H3;2*1H/t2*22-,23+;;2*4-,5+;;4-,5+;;;/m00.01.0.../s1
• InChIKey: RNRHSXKBXDWPEK-GDLJEXCJSA-N
• XLogP: 13.90
• TPSA: 348.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2065.53
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?

The IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride (CID 157078144) is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride.

What is the SMILES notation for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?

The canonical SMILES for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride is CCN(CC)CC.CCOC(=O)C(F)(F)F.COC(=O)[C@@H]1C[C@@H](O)CN1.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Cl.O=C(N1C[C@H](O)C[C@H]1CO)C(F)(F)F.OC[C@@H]1C[C@@H](O)CN1.

What is the InChIKey of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?

The InChIKey is RNRHSXKBXDWPEK-GDLJEXCJSA-N. The full InChI is InChI=1S/C28H28F3NO5.C26H29NO4.C21H19ClO2.C7H10F3NO3.C6H11NO3.C6H15N.C5H11NO2.C4H5F3O2.2ClH/c1-35-24-12-8-20(9-13-24)27(19-6-4-3-5-7-19,21-10-14-25(36-2)15-11-21)37-18-22-16-23(33)17-32(22)26(34)28(29,30)31;1-29-24-12-8-20(9-13-24)26(19-6-4-3-5-7-19,21-10-14-25(30-2)15-11-21)31-18-22-16-23(28)17-27-22;1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;8-7(9,10)6(14)11-2-5(13)1-4(11)3-12;1-10-6(9)5-2-4(8)3-7-5;1-4-7(5-2)6-3;7-3-4-1-5(8)2-6-4;1-2-9-3(8)4(5,6)7;;/h3-15,22-23,33H,16-18H2,1-2H3;3-15,22-23,27-28H,16-18H2,1-2H3;3-15H,1-2H3;4-5,12-13H,1-3H2;4-5,7-8H,2-3H2,1H3;4-6H2,1-3H3;4-8H,1-3H2;2H2,1H3;2*1H/t2*22-,23+;;2*4-,5+;;4-,5+;;;/m00.01.0.../s1.

What are the key properties of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride?

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride has a molecular weight of 2065.53 g/mol, XLogP of 13.90, 28 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-2,2,2-trifluoroethanone;(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]pyrrolidin-3-ol;1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N,N-diethylethanamine;ethyl 2,2,2-trifluoroacetate;(3R,5S)-5-(hydroxymethyl)pyrrolidin-3-ol;methyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 157078144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).