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

C28H34F6N2O4Si — CID 57245842

IUPACmethyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate
SMILESCOC(=O)c1cccc(C[C@@H]2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H34F6N2O4Si/c1-26(2,3)41(5,6)40-23-17(8-7-9-22(23)25(38)39-4)14-21-16-35-10-11-36(21)24(37)18-12-19(27(29,30)31)15-20(13-18)28(32,33)34/h7-9,12-13,15,21,35H,10-11,14,16H2,1-6H3/t21-/m1/s1
InChIKeyHMCQNHWFIZRMQI-OAQYLSRUSA-N
MW604.66 g/mol
LogP6.55
Rot. Bonds6

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

methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate (PubChem CID 57245842) has the molecular formula C28H34F6N2O4Si and a molecular weight of 604.66 g/mol. Its IUPAC name is methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate
PubChem CID57245842
Molecular FormulaC28H34F6N2O4Si
Molecular Weight604.66 g/mol
Exact Mass604.22
IUPAC Namemethyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate
SMILESCOC(=O)c1cccc(C[C@@H]2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H34F6N2O4Si/c1-26(2,3)41(5,6)40-23-17(8-7-9-22(23)25(38)39-4)14-21-16-35-10-11-36(21)24(37)18-12-19(27(29,30)31)15-20(13-18)28(32,33)34/h7-9,12-13,15,21,35H,10-11,14,16H2,1-6H3/t21-/m1/s1
InChIKeyHMCQNHWFIZRMQI-OAQYLSRUSA-N
XLogP6.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate?
The IUPAC name of methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate (CID 57245842) is methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate.
What is the SMILES notation for methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate?
The canonical SMILES for methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate is COC(=O)c1cccc(C[C@@H]2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate?
The InChIKey is HMCQNHWFIZRMQI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H34F6N2O4Si/c1-26(2,3)41(5,6)40-23-17(8-7-9-22(23)25(38)39-4)14-21-16-35-10-11-36(21)24(37)18-12-19(27(29,30)31)15-20(13-18)28(32,33)34/h7-9,12-13,15,21,35H,10-11,14,16H2,1-6H3/t21-/m1/s1.
What are the key properties of methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate?
methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate has a molecular weight of 604.66 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate is sourced from PubChem (CID 57245842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).