methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate

C27H33F4N3O4Si — CID 168817646

IUPACmethyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(Nc1ccc2c(c1)ncn2COCC[Si](C)(C)C)c1c(F)cc(OCCC(F)F)cc1F
InChIInChI=1S/C27H33F4N3O4Si/c1-17(27(35)36-2)26(25-20(28)13-19(14-21(25)29)38-9-8-24(30)31)33-18-6-7-23-22(12-18)32-15-34(23)16-37-10-11-39(3,4)5/h6-7,12-15,24,26,33H,1,8-11,16H2,2-5H3
InChIKeyJUDWLJLEEKCBKK-UHFFFAOYSA-N
MW567.66 g/mol
LogP6.54
Rot. Bonds14

About methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate

methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate (PubChem CID 168817646) has the molecular formula C27H33F4N3O4Si and a molecular weight of 567.66 g/mol. Its IUPAC name is methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate
PubChem CID168817646
Molecular FormulaC27H33F4N3O4Si
Molecular Weight567.66 g/mol
Exact Mass567.22
IUPAC Namemethyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(Nc1ccc2c(c1)ncn2COCC[Si](C)(C)C)c1c(F)cc(OCCC(F)F)cc1F
InChIInChI=1S/C27H33F4N3O4Si/c1-17(27(35)36-2)26(25-20(28)13-19(14-21(25)29)38-9-8-24(30)31)33-18-6-7-23-22(12-18)32-15-34(23)16-37-10-11-39(3,4)5/h6-7,12-15,24,26,33H,1,8-11,16H2,2-5H3
InChIKeyJUDWLJLEEKCBKK-UHFFFAOYSA-N
XLogP6.54
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate with MolForge

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Related Compounds

methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
4,4,4-trifluoro-N-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]butanamide
CID 175873640
2-[(6-fluorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 141393470
methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 169304257
2-[(5,6-dichlorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 58860919
4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
CID 168817649
2-[1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]isoindole-1,3-dione
CID 175566095
(3R,4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
CID 168817639
2-[(5,6-dimethoxybenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 67292375
trimethyl-[2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]methoxy]ethyl]silane
CID 58137222
5-fluoro-7-methoxy-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
CID 156699040
N-(4-fluoro-3-methoxyphenyl)-7-methyl-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxamide
CID 171799542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate (CID 168817646) is methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate is C=C(C(=O)OC)C(Nc1ccc2c(c1)ncn2COCC[Si](C)(C)C)c1c(F)cc(OCCC(F)F)cc1F.
What is the InChIKey of methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate?
The InChIKey is JUDWLJLEEKCBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N3O4Si/c1-17(27(35)36-2)26(25-20(28)13-19(14-21(25)29)38-9-8-24(30)31)33-18-6-7-23-22(12-18)32-15-34(23)16-37-10-11-39(3,4)5/h6-7,12-15,24,26,33H,1,8-11,16H2,2-5H3.
What are the key properties of methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate?
methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate has a molecular weight of 567.66 g/mol, XLogP of 6.54, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,3-difluoropropoxy)-2,6-difluorophenyl]-[[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 168817646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).