3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one

C21H26F4N4O3Si — CID 158449354

IUPAC3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one
SMILESC[Si](C)(C)CCOCn1c(Cn2cccc(N)c2=O)nc2c(OCC(F)(F)F)cc(F)cc21
InChIInChI=1S/C21H26F4N4O3Si/c1-33(2,3)8-7-31-13-29-16-9-14(22)10-17(32-12-21(23,24)25)19(16)27-18(29)11-28-6-4-5-15(26)20(28)30/h4-6,9-10H,7-8,11-13,26H2,1-3H3
InChIKeyHDUDRXBFFXMMOH-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.22
Rot. Bonds9

About 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one

3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one (PubChem CID 158449354) has the molecular formula C21H26F4N4O3Si and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one
PubChem CID158449354
Molecular FormulaC21H26F4N4O3Si
Molecular Weight486.54 g/mol
Exact Mass486.17
IUPAC Name3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one
SMILESC[Si](C)(C)CCOCn1c(Cn2cccc(N)c2=O)nc2c(OCC(F)(F)F)cc(F)cc21
InChIInChI=1S/C21H26F4N4O3Si/c1-33(2,3)8-7-31-13-29-16-9-14(22)10-17(32-12-21(23,24)25)19(16)27-18(29)11-28-6-4-5-15(26)20(28)30/h4-6,9-10H,7-8,11-13,26H2,1-3H3
InChIKeyHDUDRXBFFXMMOH-UHFFFAOYSA-N
XLogP4.22
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.22
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one?
The IUPAC name of 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one (CID 158449354) is 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one.
What is the SMILES notation for 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one?
The canonical SMILES for 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one is C[Si](C)(C)CCOCn1c(Cn2cccc(N)c2=O)nc2c(OCC(F)(F)F)cc(F)cc21.
What is the InChIKey of 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one?
The InChIKey is HDUDRXBFFXMMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O3Si/c1-33(2,3)8-7-31-13-29-16-9-14(22)10-17(32-12-21(23,24)25)19(16)27-18(29)11-28-6-4-5-15(26)20(28)30/h4-6,9-10H,7-8,11-13,26H2,1-3H3.
What are the key properties of 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one?
3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one has a molecular weight of 486.54 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one is sourced from PubChem (CID 158449354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).