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

C41H53F2N3O6SSi — CID 174072626

IUPACethyl 2-[4-[4,6-difluoro-5-[4-[4-[[3-(methylsulfonylmethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(CS(C)(=O)=O)C6)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C41H53F2N3O6SSi/c1-6-51-37(47)21-28-9-17-34(18-10-28)52-41-44-40-36(46(41)27-50-19-20-54(3,4)5)22-35(42)38(39(40)43)33-15-13-32(14-16-33)31-11-7-29(8-12-31)23-45-24-30(25-45)26-53(2,48)49/h7-8,11-16,22,28,30,34H,6,9-10,17-21,23-27H2,1-5H3
InChIKeyVUQVFRLDPBQEEB-UHFFFAOYSA-N
MW782.04 g/mol
LogP8.33
Rot. Bonds16

About 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

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 (PubChem CID 174072626) has the molecular formula C41H53F2N3O6SSi and a molecular weight of 782.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 2-[4-[4,6-difluoro-5-[4-[4-[[3-(methylsulfonylmethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclohexyl]acetate
PubChem CID174072626
Molecular FormulaC41H53F2N3O6SSi
Molecular Weight782.04 g/mol
Exact Mass781.34
IUPAC Nameethyl 2-[4-[4,6-difluoro-5-[4-[4-[[3-(methylsulfonylmethyl)azetidin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxycyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(CS(C)(=O)=O)C6)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C41H53F2N3O6SSi/c1-6-51-37(47)21-28-9-17-34(18-10-28)52-41-44-40-36(46(41)27-50-19-20-54(3,4)5)22-35(42)38(39(40)43)33-15-13-32(14-16-33)31-11-7-29(8-12-31)23-45-24-30(25-45)26-53(2,48)49/h7-8,11-16,22,28,30,34H,6,9-10,17-21,23-27H2,1-5H3
InChIKeyVUQVFRLDPBQEEB-UHFFFAOYSA-N
XLogP8.33
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.04
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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
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
2-[[2-[(3R,5R)-5-ethyl-4,4-difluorooxolan-3-yl]oxy-6-fluoro-5-[4-[4-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]phenyl]imidazo[4,5-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane
CID 158854083
methyl 3-[4,6-difluoro-5-iodo-1-[(4-phenylphenyl)methyl]benzimidazol-2-yl]oxycyclohexane-1-carboxylate
CID 71073856
2-[(4,6-difluoro-5-iodo-2-methylsulfonylbenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 71074304
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
ethyl 2-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxycyclohexyl]acetate
CID 167388788
ethyl 2-[4-(2,4-difluoro-6-methylphenyl)cyclohexyl]acetate
CID 150550402
ethyl 2-chloro-6,7-difluoro-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
CID 145190736
methyl 2-[4-[4-(4-aminophenyl)phenoxy]cyclohexyl]acetate
CID 151069904
2-[4-[2-[[(4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl-trimethylsilane
CID 140681615
ethyl 2-[(3R,5R)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]acetate
CID 169098527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1CCC(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(CS(C)(=O)=O)C6)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is VUQVFRLDPBQEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F2N3O6SSi/c1-6-51-37(47)21-28-9-17-34(18-10-28)52-41-44-40-36(46(41)27-50-19-20-54(3,4)5)22-35(42)38(39(40)43)33-15-13-32(14-16-33)31-11-7-29(8-12-31)23-45-24-30(25-45)26-53(2,48)49/h7-8,11-16,22,28,30,34H,6,9-10,17-21,23-27H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 782.04 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174072626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).