[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone

C37H53F6N3O5Si — CID 57193823

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(C)(C)O)c(O[Si](C)(C)C(C)(C)C)c3)C2)CCO1
InChIInChI=1S/C37H53F6N3O5Si/c1-34(2,3)52(7,8)51-32-18-25(9-10-31(32)35(4,5)48)17-29-22-44(11-12-45-15-16-50-30(23-45)24-49-6)13-14-46(29)33(47)26-19-27(36(38,39)40)21-28(20-26)37(41,42)43/h9-10,18-21,29-30,48H,11-17,22-24H2,1-8H3/t29-,30+/m1/s1
InChIKeyPTDXFARRWCGNNZ-IHLOFXLRSA-N
MW761.92 g/mol
LogP7.05
Rot. Bonds11

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone (PubChem CID 57193823) has the molecular formula C37H53F6N3O5Si and a molecular weight of 761.92 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
PubChem CID57193823
Molecular FormulaC37H53F6N3O5Si
Molecular Weight761.92 g/mol
Exact Mass761.37
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(C)(C)O)c(O[Si](C)(C)C(C)(C)C)c3)C2)CCO1
InChIInChI=1S/C37H53F6N3O5Si/c1-34(2,3)52(7,8)51-32-18-25(9-10-31(32)35(4,5)48)17-29-22-44(11-12-45-15-16-50-30(23-45)24-49-6)13-14-46(29)33(47)26-19-27(36(38,39)40)21-28(20-26)37(41,42)43/h9-10,18-21,29-30,48H,11-17,22-24H2,1-8H3/t29-,30+/m1/s1
InChIKeyPTDXFARRWCGNNZ-IHLOFXLRSA-N
XLogP7.05
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.92
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone (CID 57193823) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone is COC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(C)(C)O)c(O[Si](C)(C)C(C)(C)C)c3)C2)CCO1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
The InChIKey is PTDXFARRWCGNNZ-IHLOFXLRSA-N. The full InChI is InChI=1S/C37H53F6N3O5Si/c1-34(2,3)52(7,8)51-32-18-25(9-10-31(32)35(4,5)48)17-29-22-44(11-12-45-15-16-50-30(23-45)24-49-6)13-14-46(29)33(47)26-19-27(36(38,39)40)21-28(20-26)37(41,42)43/h9-10,18-21,29-30,48H,11-17,22-24H2,1-8H3/t29-,30+/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone has a molecular weight of 761.92 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57193823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).