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

C36H49F6N3O6Si — CID 57098085

IUPACmethyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(=O)OC)c(O[Si](C)(C)C(C)(C)C)c3)C2)CCO1
InChIInChI=1S/C36H49F6N3O6Si/c1-34(2,3)52(6,7)51-31-17-24(8-9-30(31)33(47)49-5)16-28-21-43(10-11-44-14-15-50-29(22-44)23-48-4)12-13-45(28)32(46)25-18-26(35(37,38)39)20-27(19-25)36(40,41)42/h8-9,17-20,28-29H,10-16,21-23H2,1-7H3/t28-,29+/m1/s1
InChIKeySZNJBUWRIRJQAS-WDYNHAJCSA-N
MW761.88 g/mol
LogP6.61
Rot. Bonds11

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

methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate (PubChem CID 57098085) has the molecular formula C36H49F6N3O6Si and a molecular weight of 761.88 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate
PubChem CID57098085
Molecular FormulaC36H49F6N3O6Si
Molecular Weight761.88 g/mol
Exact Mass761.33
IUPAC Namemethyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(=O)OC)c(O[Si](C)(C)C(C)(C)C)c3)C2)CCO1
InChIInChI=1S/C36H49F6N3O6Si/c1-34(2,3)52(6,7)51-31-17-24(8-9-30(31)33(47)49-5)16-28-21-43(10-11-44-14-15-50-29(22-44)23-48-4)12-13-45(28)32(46)25-18-26(35(37,38)39)20-27(19-25)36(40,41)42/h8-9,17-20,28-29H,10-16,21-23H2,1-7H3/t28-,29+/m1/s1
InChIKeySZNJBUWRIRJQAS-WDYNHAJCSA-N
XLogP6.61
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.88
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate?
The IUPAC name of methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate (CID 57098085) is methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate.
What is the SMILES notation for methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate?
The canonical SMILES for methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate is COC[C@@H]1CN(CCN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C(=O)OC)c(O[Si](C)(C)C(C)(C)C)c3)C2)CCO1.
What is the InChIKey of methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate?
The InChIKey is SZNJBUWRIRJQAS-WDYNHAJCSA-N. The full InChI is InChI=1S/C36H49F6N3O6Si/c1-34(2,3)52(6,7)51-31-17-24(8-9-30(31)33(47)49-5)16-28-21-43(10-11-44-14-15-50-29(22-44)23-48-4)12-13-45(28)32(46)25-18-26(35(37,38)39)20-27(19-25)36(40,41)42/h8-9,17-20,28-29H,10-16,21-23H2,1-7H3/t28-,29+/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate?
methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate has a molecular weight of 761.88 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-[2-[(2S)-2-(methoxymethyl)morpholin-4-yl]ethyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate is sourced from PubChem (CID 57098085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).