4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one

C25H28BrF2N3O2Si — CID 168817649

IUPAC4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
SMILESC[Si](C)(C)CCOCn1cnc2cc(N3C(=O)C(C4CC4)C3c3c(F)cc(Br)cc3F)ccc21
InChIInChI=1S/C25H28BrF2N3O2Si/c1-34(2,3)9-8-33-14-30-13-29-20-12-17(6-7-21(20)30)31-24(22(25(31)32)15-4-5-15)23-18(27)10-16(26)11-19(23)28/h6-7,10-13,15,22,24H,4-5,8-9,14H2,1-3H3
InChIKeyZEFSIFLCUYEDGW-UHFFFAOYSA-N
MW548.50 g/mol
LogP6.50
Rot. Bonds8

About 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one

4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one (PubChem CID 168817649) has the molecular formula C25H28BrF2N3O2Si and a molecular weight of 548.50 g/mol. Its IUPAC name is 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
PubChem CID168817649
Molecular FormulaC25H28BrF2N3O2Si
Molecular Weight548.50 g/mol
Exact Mass547.11
IUPAC Name4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
SMILESC[Si](C)(C)CCOCn1cnc2cc(N3C(=O)C(C4CC4)C3c3c(F)cc(Br)cc3F)ccc21
InChIInChI=1S/C25H28BrF2N3O2Si/c1-34(2,3)9-8-33-14-30-13-29-20-12-17(6-7-21(20)30)31-24(22(25(31)32)15-4-5-15)23-18(27)10-16(26)11-19(23)28/h6-7,10-13,15,22,24H,4-5,8-9,14H2,1-3H3
InChIKeyZEFSIFLCUYEDGW-UHFFFAOYSA-N
XLogP6.50
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromo-2-fluorophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 167407685
4-[4-(3,3-difluoropyrrolidin-1-yl)-2,6-difluorophenyl]-3-methyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one
CID 170983597
(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-cyclopropyl-4-[4-(4,4-difluoropiperidin-1-yl)-2-fluorophenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 167407655
4-(4-iodophenyl)-1,3-dimethyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 167407704
4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-3-methoxy-1-(2-trimethylsilylethoxymethyl)-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 167407707
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4H-pyrrolo[3,4-d][1,2]oxazol-6-one
CID 167407739
2-[(6-fluorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 141393470
2-[(5,6-dichlorobenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 58860919
2-[(6-bromo-5-methoxybenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 172631194
2-[2-cyclopropyloxy-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl]isoindole-1,3-dione
CID 175565972

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The IUPAC name of 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one (CID 168817649) is 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one.
What is the SMILES notation for 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The canonical SMILES for 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one is C[Si](C)(C)CCOCn1cnc2cc(N3C(=O)C(C4CC4)C3c3c(F)cc(Br)cc3F)ccc21.
What is the InChIKey of 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
The InChIKey is ZEFSIFLCUYEDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF2N3O2Si/c1-34(2,3)9-8-33-14-30-13-29-20-12-17(6-7-21(20)30)31-24(22(25(31)32)15-4-5-15)23-18(27)10-16(26)11-19(23)28/h6-7,10-13,15,22,24H,4-5,8-9,14H2,1-3H3.
What are the key properties of 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one?
4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one has a molecular weight of 548.50 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-difluorophenyl)-3-cyclopropyl-1-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]azetidin-2-one is sourced from PubChem (CID 168817649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).