6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one

C25H27BrF3N5O2 — CID 177184492

IUPAC6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(N3CC(C)(O)C3)cc(-n3c(C(C)(C)C)nc4cc(Br)c(C(F)(F)F)cc43)cc21
InChIInChI=1S/C25H27BrF3N5O2/c1-23(2,3)21-30-16-10-15(26)14(25(27,28)29)9-17(16)34(21)13-7-18-20(32(6)22(35)31(18)5)19(8-13)33-11-24(4,36)12-33/h7-10,36H,11-12H2,1-6H3
InChIKeyOTSFURJJFGANDE-UHFFFAOYSA-N
MW566.42 g/mol
LogP4.87
Rot. Bonds2

About 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one

6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184492) has the molecular formula C25H27BrF3N5O2 and a molecular weight of 566.42 g/mol. Its IUPAC name is 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
PubChem CID177184492
Molecular FormulaC25H27BrF3N5O2
Molecular Weight566.42 g/mol
Exact Mass565.13
IUPAC Name6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2c(N3CC(C)(O)C3)cc(-n3c(C(C)(C)C)nc4cc(Br)c(C(F)(F)F)cc43)cc21
InChIInChI=1S/C25H27BrF3N5O2/c1-23(2,3)21-30-16-10-15(26)14(25(27,28)29)9-17(16)34(21)13-7-18-20(32(6)22(35)31(18)5)19(8-13)33-11-24(4,36)12-33/h7-10,36H,11-12H2,1-6H3
InChIKeyOTSFURJJFGANDE-UHFFFAOYSA-N
XLogP4.87
TPSA68.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184934
2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(2-methyl-1,3-thiazol-5-yl)benzimidazole-5-carbonitrile
CID 177184498
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184813
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184592
methyl 2-tert-butyl-1-(1,3-dimethyl-7-morpholin-4-yl-2-oxobenzimidazol-5-yl)-6-fluorobenzimidazole-5-carboxylate
CID 177184698
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-ethylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-morpholin-4-ylbenzimidazol-2-one
CID 177184711
6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
CID 177184872
6-[6-fluoro-2-(2-fluoropropan-2-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184686
6-tert-butyl-1,3-dimethyl-4-pyrrolidin-1-ylbenzimidazol-2-one
CID 138655315
[4-bromo-3-(trifluoromethyl)phenyl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103800392
2,6-ditert-butyl-4-[2-(trifluoromethyl)benzimidazol-1-yl]phenol
CID 88514056
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091

Frequently Asked Questions

What is the IUPAC name of 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184492) is 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2c(N3CC(C)(O)C3)cc(-n3c(C(C)(C)C)nc4cc(Br)c(C(F)(F)F)cc43)cc21.
What is the InChIKey of 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is OTSFURJJFGANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF3N5O2/c1-23(2,3)21-30-16-10-15(26)14(25(27,28)29)9-17(16)34(21)13-7-18-20(32(6)22(35)31(18)5)19(8-13)33-11-24(4,36)12-33/h7-10,36H,11-12H2,1-6H3.
What are the key properties of 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 566.42 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-bromo-2-tert-butyl-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).