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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C82H86ClF6N3O14 — CID 159617946

IUPAC1-[(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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(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.O=C(N1C[C@H](O)C[C@H]1CO)C(F)(F)F
InChIInChI=1S/C28H28F3NO5.C26H29NO4.C21H19ClO2.C7H10F3NO3/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/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/t2*22-,23+;;4-,5+/m00.0/s1
InChIKeyMNNDXDLELPRNNF-ZNKPAHQOSA-N
MW1487.04 g/mol
LogP13.01
Rot. Bonds22

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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 159617946) has the molecular formula C82H86ClF6N3O14 and a molecular weight of 1487.04 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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID159617946
Molecular FormulaC82H86ClF6N3O14
Molecular Weight1487.04 g/mol
Exact Mass1485.57
IUPAC Name1-[(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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(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.O=C(N1C[C@H](O)C[C@H]1CO)C(F)(F)F
InChIInChI=1S/C28H28F3NO5.C26H29NO4.C21H19ClO2.C7H10F3NO3/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/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/t2*22-,23+;;4-,5+/m00.0/s1
InChIKeyMNNDXDLELPRNNF-ZNKPAHQOSA-N
XLogP13.01
TPSA207.41 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001487.04
LogP ≤ 513.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone with MolForge

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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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 159617946) 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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is 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.O=C(N1C[C@H](O)C[C@H]1CO)C(F)(F)F.
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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is MNNDXDLELPRNNF-ZNKPAHQOSA-N. The full InChI is InChI=1S/C28H28F3NO5.C26H29NO4.C21H19ClO2.C7H10F3NO3/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/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/t2*22-,23+;;4-,5+/m00.0/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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 1487.04 g/mol, XLogP of 13.01, 22 rotatable bonds, 5 hydrogen bond donors, and 15 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;2,2,2-trifluoro-1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 159617946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).