methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate

C41H43F5N4O5Si — CID 168904309

IUPACmethyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CCN(CC(F)(F)F)CC6=O)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)ccc1C
InChIInChI=1S/C41H43F5N4O5Si/c1-26-6-15-31(20-32(26)39(52)53-2)55-40-47-38-34(50(40)25-54-18-19-56(3,4)5)21-33(42)36(37(38)43)30-13-11-29(12-14-30)28-9-7-27(8-10-28)22-49-17-16-48(23-35(49)51)24-41(44,45)46/h6-15,20-21H,16-19,22-25H2,1-5H3
InChIKeyZCLOSQYMNAEOGR-UHFFFAOYSA-N
MW794.89 g/mol
LogP9.05
Rot. Bonds13

About methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate

methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate (PubChem CID 168904309) has the molecular formula C41H43F5N4O5Si and a molecular weight of 794.89 g/mol. Its IUPAC name is methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
PubChem CID168904309
Molecular FormulaC41H43F5N4O5Si
Molecular Weight794.89 g/mol
Exact Mass794.29
IUPAC Namemethyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
SMILESCOC(=O)c1cc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CCN(CC(F)(F)F)CC6=O)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)ccc1C
InChIInChI=1S/C41H43F5N4O5Si/c1-26-6-15-31(20-32(26)39(52)53-2)55-40-47-38-34(50(40)25-54-18-19-56(3,4)5)21-33(42)36(37(38)43)30-13-11-29(12-14-30)28-9-7-27(8-10-28)22-49-17-16-48(23-35(49)51)24-41(44,45)46/h6-15,20-21H,16-19,22-25H2,1-5H3
InChIKeyZCLOSQYMNAEOGR-UHFFFAOYSA-N
XLogP9.05
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate with MolForge

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Related Compounds

methyl 5-[4,6-difluoro-5-[4-[4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 168904297
ethyl 2-[4-[4,6-difluoro-5-[4-[4-[[3-(methylsulfonylmethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclohexyl]acetate
CID 174072626
methyl 5-[6-chloro-5-[6-fluoro-1-(2-hydroxyethyl)indol-5-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 68659495
1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 135102768
methyl 2-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridine-7-carboxylate
CID 140752402
5-[[5-[4-[4-[[3-[2,2-difluoroethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]azetidin-1-yl]methyl]phenyl]phenyl]-4,6-difluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 168904288
methyl 2-chloro-6-(2,2,2-trifluoroethyl)-7,8-dihydro-5H-1,6-naphthyridine-4-carboxylate
CID 165482936
ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
CID 145190736
2-[[2-[(2-tert-butyl-2-propan-2-yl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-7-yl)oxy]-4,6-difluoro-5-methylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123756088
2-[(4,6-difluoro-5-iodo-2-methylsulfonylbenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 71074304
4-[(4-chlorophenyl)methyl]-N-(5-fluoro-2-methylphenyl)-3-oxopiperazine-1-carboxamide
CID 154838277
3-[[4,6-difluoro-5-[4-[4-[[3-(trifluoromethoxy)azetidin-1-yl]methyl]phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 168904329

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The IUPAC name of methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate (CID 168904309) is methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate.
What is the SMILES notation for methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The canonical SMILES for methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate is COC(=O)c1cc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CCN(CC(F)(F)F)CC6=O)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)ccc1C.
What is the InChIKey of methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
The InChIKey is ZCLOSQYMNAEOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F5N4O5Si/c1-26-6-15-31(20-32(26)39(52)53-2)55-40-47-38-34(50(40)25-54-18-19-56(3,4)5)21-33(42)36(37(38)43)30-13-11-29(12-14-30)28-9-7-27(8-10-28)22-49-17-16-48(23-35(49)51)24-41(44,45)46/h6-15,20-21H,16-19,22-25H2,1-5H3.
What are the key properties of methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate?
methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate has a molecular weight of 794.89 g/mol, XLogP of 9.05, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4,6-difluoro-5-[4-[4-[[2-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate is sourced from PubChem (CID 168904309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).