3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide

C21H22BrClFN3O — CID 18732827

IUPAC3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(Cc1nc2ccc(Cl)cc2n1C)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C21H22BrClFN3O/c1-13(2)8-9-27(21(28)14-4-6-17(24)16(22)10-14)12-20-25-18-7-5-15(23)11-19(18)26(20)3/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyCUMHCVLGSISJIE-UHFFFAOYSA-N
MW466.78 g/mol
LogP5.82
Rot. Bonds6

About 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide

3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide (PubChem CID 18732827) has the molecular formula C21H22BrClFN3O and a molecular weight of 466.78 g/mol. Its IUPAC name is 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide
PubChem CID18732827
Molecular FormulaC21H22BrClFN3O
Molecular Weight466.78 g/mol
Exact Mass465.06
IUPAC Name3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide
SMILESCC(C)CCN(Cc1nc2ccc(Cl)cc2n1C)C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C21H22BrClFN3O/c1-13(2)8-9-27(21(28)14-4-6-17(24)16(22)10-14)12-20-25-18-7-5-15(23)11-19(18)26(20)3/h4-7,10-11,13H,8-9,12H2,1-3H3
InChIKeyCUMHCVLGSISJIE-UHFFFAOYSA-N
XLogP5.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.78
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-fluoro-N-propylbenzamide
CID 18732823
3-bromo-4-fluoro-N-(3-methylbutyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 18732767
3-bromo-N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-4-fluoro-N-propylbenzamide
CID 18732808
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)benzamide
CID 18733917
2-bromo-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-5-methoxy-N-(3-methylbutyl)benzamide
CID 18732623
3-bromo-N-[(3-cyclopentylimidazo[4,5-b]pyridin-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide
CID 18732857
3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
CID 18733277
N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-3-iodo-N-(3-methylbutyl)benzamide
CID 18733730
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 18733828
N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-N-methylacetamide
CID 18733884
N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)-4-methylsulfanylbenzamide
CID 18733972
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-ethyl-N-(2-methylpropyl)benzamide
CID 18733836

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide?
The IUPAC name of 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide (CID 18732827) is 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide?
The canonical SMILES for 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide is CC(C)CCN(Cc1nc2ccc(Cl)cc2n1C)C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide?
The InChIKey is CUMHCVLGSISJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClFN3O/c1-13(2)8-9-27(21(28)14-4-6-17(24)16(22)10-14)12-20-25-18-7-5-15(23)11-19(18)26(20)3/h4-7,10-11,13H,8-9,12H2,1-3H3.
What are the key properties of 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide?
3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide has a molecular weight of 466.78 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 18732827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).