[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone

C36H38F3NO3Si — CID 86658074

IUPAC[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone
SMILESC[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)c3ccccc3F)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C36H38F3NO3Si/c1-24-21-40(22-25(2)43-24)34-26(20-30(32(38)33(34)39)35(41)29-18-12-13-19-31(29)37)23-42-44(36(3,4)5,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-20,24-25H,21-23H2,1-5H3/t24-,25+
InChIKeyPFBNCGVPYHUFNJ-PLQXJYEYSA-N
MW617.78 g/mol
LogP7.03
Rot. Bonds8

About [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone

[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone (PubChem CID 86658074) has the molecular formula C36H38F3NO3Si and a molecular weight of 617.78 g/mol. Its IUPAC name is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone
PubChem CID86658074
Molecular FormulaC36H38F3NO3Si
Molecular Weight617.78 g/mol
Exact Mass617.26
IUPAC Name[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone
SMILESC[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)c3ccccc3F)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C36H38F3NO3Si/c1-24-21-40(22-25(2)43-24)34-26(20-30(32(38)33(34)39)35(41)29-18-12-13-19-31(29)37)23-42-44(36(3,4)5,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-20,24-25H,21-23H2,1-5H3/t24-,25+
InChIKeyPFBNCGVPYHUFNJ-PLQXJYEYSA-N
XLogP7.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone (CID 86658074) is [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=O)c3ccccc3F)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone?
The InChIKey is PFBNCGVPYHUFNJ-PLQXJYEYSA-N. The full InChI is InChI=1S/C36H38F3NO3Si/c1-24-21-40(22-25(2)43-24)34-26(20-30(32(38)33(34)39)35(41)29-18-12-13-19-31(29)37)23-42-44(36(3,4)5,27-14-8-6-9-15-27)28-16-10-7-11-17-28/h6-20,24-25H,21-23H2,1-5H3/t24-,25+.
What are the key properties of [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone?
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone has a molecular weight of 617.78 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 86658074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).