methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate

C21H23BrFN3O2 — CID 123625080

IUPACmethyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-n2cnc3c(NCCC(C)(C)F)cc(Br)cc32)cc1C
InChIInChI=1S/C21H23BrFN3O2/c1-13-9-15(5-6-16(13)20(27)28-4)26-12-25-19-17(10-14(22)11-18(19)26)24-8-7-21(2,3)23/h5-6,9-12,24H,7-8H2,1-4H3
InChIKeyVSBBGPCHBKLQDI-UHFFFAOYSA-N
MW448.34 g/mol
LogP5.43
Rot. Bonds6

About methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate

methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate (PubChem CID 123625080) has the molecular formula C21H23BrFN3O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate
PubChem CID123625080
Molecular FormulaC21H23BrFN3O2
Molecular Weight448.34 g/mol
Exact Mass447.10
IUPAC Namemethyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(-n2cnc3c(NCCC(C)(C)F)cc(Br)cc32)cc1C
InChIInChI=1S/C21H23BrFN3O2/c1-13-9-15(5-6-16(13)20(27)28-4)26-12-25-19-17(10-14(22)11-18(19)26)24-8-7-21(2,3)23/h5-6,9-12,24H,7-8H2,1-4H3
InChIKeyVSBBGPCHBKLQDI-UHFFFAOYSA-N
XLogP5.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.34
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate (CID 123625080) is methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate is COC(=O)c1ccc(-n2cnc3c(NCCC(C)(C)F)cc(Br)cc32)cc1C.
What is the InChIKey of methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate?
The InChIKey is VSBBGPCHBKLQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O2/c1-13-9-15(5-6-16(13)20(27)28-4)26-12-25-19-17(10-14(22)11-18(19)26)24-8-7-21(2,3)23/h5-6,9-12,24H,7-8H2,1-4H3.
What are the key properties of methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate?
methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate has a molecular weight of 448.34 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-bromo-4-[(3-fluoro-3-methylbutyl)amino]benzimidazol-1-yl]-2-methylbenzoate is sourced from PubChem (CID 123625080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).