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

C29H41F6NO3Si2 — CID 528737

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C29H41F6NO3Si2/c1-26(2,3)40(7,8)38-23-13-11-19(12-14-23)24(39-41(9,10)27(4,5)6)18-36-25(37)20-15-21(28(30,31)32)17-22(16-20)29(33,34)35/h11-17,24H,18H2,1-10H3,(H,36,37)
InChIKeyGNUMIRWFEUSDSJ-UHFFFAOYSA-N
MW621.81 g/mol
LogP9.60
Rot. Bonds8

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

N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 528737) has the molecular formula C29H41F6NO3Si2 and a molecular weight of 621.81 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID528737
Molecular FormulaC29H41F6NO3Si2
Molecular Weight621.81 g/mol
Exact Mass621.25
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C29H41F6NO3Si2/c1-26(2,3)40(7,8)38-23-13-11-19(12-14-23)24(39-41(9,10)27(4,5)6)18-36-25(37)20-15-21(28(30,31)32)17-22(16-20)29(33,34)35/h11-17,24H,18H2,1-10H3,(H,36,37)
InChIKeyGNUMIRWFEUSDSJ-UHFFFAOYSA-N
XLogP9.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 59.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(tert-Butyldimethylsilanyloxy)-2-phenylethyl]-2,6-difluorobenzamide
CID 139253362
N-[2-(tert-Butyldimethylsilanyloxy)-2-phenylethyl]-3,5-difluorobenzamide
CID 139253383
Adrenaline, DTFMB-TMS
CID 526012
Dopamine, N-DTFMB-TMS
CID 526013
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 528737) is N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-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]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide is CC(C)(C)[Si](C)(C)Oc1ccc(C(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is GNUMIRWFEUSDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F6NO3Si2/c1-26(2,3)40(7,8)38-23-13-11-19(12-14-23)24(39-41(9,10)27(4,5)6)18-36-25(37)20-15-21(28(30,31)32)17-22(16-20)29(33,34)35/h11-17,24H,18H2,1-10H3,(H,36,37).
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 621.81 g/mol, XLogP of 9.60, 8 rotatable bonds, 1 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]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 528737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).