N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C30H43F6NO3Si2 — CID 528734

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(CC(O[Si](C)(C)C(C)(C)C)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H43F6NO3Si2/c1-27(2,3)41(8,9)39-24-14-12-20(13-15-24)25(40-42(10,11)28(4,5)6)19-37(7)26(38)21-16-22(29(31,32)33)18-23(17-21)30(34,35)36/h12-18,25H,19H2,1-11H3
InChIKeyJRWBGNNLGJPDEB-UHFFFAOYSA-N
MW635.84 g/mol
LogP9.94
Rot. Bonds8

About N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 528734) has the molecular formula C30H43F6NO3Si2 and a molecular weight of 635.84 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID528734
Molecular FormulaC30H43F6NO3Si2
Molecular Weight635.84 g/mol
Exact Mass635.27
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(CC(O[Si](C)(C)C(C)(C)C)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H43F6NO3Si2/c1-27(2,3)41(8,9)39-24-14-12-20(13-15-24)25(40-42(10,11)28(4,5)6)19-37(7)26(38)21-16-22(29(31,32)33)18-23(17-21)30(34,35)36/h12-18,25H,19H2,1-11H3
InChIKeyJRWBGNNLGJPDEB-UHFFFAOYSA-N
XLogP9.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.84
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Adrenaline, DTFMB-TMS
CID 526012
m-Octopamine, DTFMB-TMS
CID 526014
m-Synephrine, DTFMB-TMS
CID 526015
o-Synephrine, N-DTFMB-TMS
CID 526017
Phenylethanolamine, N-DTFMB-TMS
CID 526018
Phenylethanolamine, N-methyl, N-DTFMB-TMS
CID 526019
p-Synephrine, DTFMB-TMS
CID 526020
p-Tyramine, DTFMB-TMS
CID 526021
Adrenaline, DTFMB-TBDMS
CID 528729
Dopamine, DTFMB-TBDMS
CID 528732
m-Octopamine, DTFMB-TBDMS
CID 528733
Noradrenaline, DTFMB-TMS
CID 528735

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 528734) is N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(CC(O[Si](C)(C)C(C)(C)C)c1ccc(O[Si](C)(C)C(C)(C)C)cc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is JRWBGNNLGJPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F6NO3Si2/c1-27(2,3)41(8,9)39-24-14-12-20(13-15-24)25(40-42(10,11)28(4,5)6)19-37(7)26(38)21-16-22(29(31,32)33)18-23(17-21)30(34,35)36/h12-18,25H,19H2,1-11H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 635.84 g/mol, XLogP of 9.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 528734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).