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

C45H54F2N4O7Si — CID 168904297

IUPACmethyl 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
SMILESCOC(=O)c1cc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(OCCNC(=O)OC(C)(C)C)C6)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)ccc1C
InChIInChI=1S/C45H54F2N4O7Si/c1-29-9-18-34(23-36(29)42(52)54-5)57-43-49-41-38(51(43)28-55-21-22-59(6,7)8)24-37(46)39(40(41)47)33-16-14-32(15-17-33)31-12-10-30(11-13-31)25-50-26-35(27-50)56-20-19-48-44(53)58-45(2,3)4/h9-18,23-24,35H,19-22,25-28H2,1-8H3,(H,48,53)
InChIKeyROKUGFYWSZMTPI-UHFFFAOYSA-N
MW829.03 g/mol
LogP9.57
Rot. Bonds16

About 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

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 (PubChem CID 168904297) has the molecular formula C45H54F2N4O7Si and a molecular weight of 829.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID168904297
Molecular FormulaC45H54F2N4O7Si
Molecular Weight829.03 g/mol
Exact Mass828.37
IUPAC Namemethyl 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
SMILESCOC(=O)c1cc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(OCCNC(=O)OC(C)(C)C)C6)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)ccc1C
InChIInChI=1S/C45H54F2N4O7Si/c1-29-9-18-34(23-36(29)42(52)54-5)57-43-49-41-38(51(43)28-55-21-22-59(6,7)8)24-37(46)39(40(41)47)33-16-14-32(15-17-33)31-12-10-30(11-13-31)25-50-26-35(27-50)56-20-19-48-44(53)58-45(2,3)4/h9-18,23-24,35H,19-22,25-28H2,1-8H3,(H,48,53)
InChIKeyROKUGFYWSZMTPI-UHFFFAOYSA-N
XLogP9.57
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.03
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]azetidin-1-yl]methyl]phenyl]phenyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate with MolForge

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Related Compounds

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
methyl 5-[6-chloro-5-(1-methylindol-5-yl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]oxy-2-methylbenzoate
CID 68573088
tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
CID 91506773
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
methyl 6,7-difluoro-2-(3-pyrrolidin-1-ylpropylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-4-carboxylate
CID 140752419
tert-butyl N-[2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethyl]carbamate
CID 123896441
tert-butyl N-[4-[[7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 86666012
tert-butyl N-[2-[5-methoxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]ethyl]carbamate
CID 168946645
methyl (3S,4S)-1-[(4-methoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 73013256
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]ethyl]carbamate
CID 59239835

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(Oc2nc3c(F)c(-c4ccc(-c5ccc(CN6CC(OCCNC(=O)OC(C)(C)C)C6)cc5)cc4)c(F)cc3n2COCC[Si](C)(C)C)ccc1C.
What is the InChIKey of 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?
The InChIKey is ROKUGFYWSZMTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F2N4O7Si/c1-29-9-18-34(23-36(29)42(52)54-5)57-43-49-41-38(51(43)28-55-21-22-59(6,7)8)24-37(46)39(40(41)47)33-16-14-32(15-17-33)31-12-10-30(11-13-31)25-50-26-35(27-50)56-20-19-48-44(53)58-45(2,3)4/h9-18,23-24,35H,19-22,25-28H2,1-8H3,(H,48,53).
What are the key properties of 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?
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 has a molecular weight of 829.03 g/mol, XLogP of 9.57, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168904297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).