tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate

C32H44F3N3O4Si — CID 67405110

IUPACtert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(C(F)(F)F)cc3c2ncn3COCC[Si](C)(C)C)(c2ccccc2)CC1
InChIInChI=1S/C32H44F3N3O4Si/c1-30(2,3)42-29(39)37-14-12-31(13-15-37,25-10-8-7-9-11-25)21-41-20-24-18-26(32(33,34)35)19-27-28(24)36-22-38(27)23-40-16-17-43(4,5)6/h7-11,18-19,22H,12-17,20-21,23H2,1-6H3
InChIKeyDLWTWRPMSPUEPD-UHFFFAOYSA-N
MW619.80 g/mol
LogP7.85
Rot. Bonds10

About tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate

tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate (PubChem CID 67405110) has the molecular formula C32H44F3N3O4Si and a molecular weight of 619.80 g/mol. Its IUPAC name is tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate
PubChem CID67405110
Molecular FormulaC32H44F3N3O4Si
Molecular Weight619.80 g/mol
Exact Mass619.31
IUPAC Nametert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(C(F)(F)F)cc3c2ncn3COCC[Si](C)(C)C)(c2ccccc2)CC1
InChIInChI=1S/C32H44F3N3O4Si/c1-30(2,3)42-29(39)37-14-12-31(13-15-37,25-10-8-7-9-11-25)21-41-20-24-18-26(32(33,34)35)19-27-28(24)36-22-38(27)23-40-16-17-43(4,5)6/h7-11,18-19,22H,12-17,20-21,23H2,1-6H3
InChIKeyDLWTWRPMSPUEPD-UHFFFAOYSA-N
XLogP7.85
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate (CID 67405110) is tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCc2cc(C(F)(F)F)cc3c2ncn3COCC[Si](C)(C)C)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate?
The InChIKey is DLWTWRPMSPUEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N3O4Si/c1-30(2,3)42-29(39)37-14-12-31(13-15-37,25-10-8-7-9-11-25)21-41-20-24-18-26(32(33,34)35)19-27-28(24)36-22-38(27)23-40-16-17-43(4,5)6/h7-11,18-19,22H,12-17,20-21,23H2,1-6H3.
What are the key properties of tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate?
tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate has a molecular weight of 619.80 g/mol, XLogP of 7.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenyl-4-[[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67405110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).