2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid

C21H20BrF3N2O3 — CID 59497313

IUPAC2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
SMILESCCCC(Cn1c(=O)n(Cc2cc(C(F)(F)F)ccc2Br)c2ccccc21)C(=O)O
InChIInChI=1S/C21H20BrF3N2O3/c1-2-5-13(19(28)29)11-26-17-6-3-4-7-18(17)27(20(26)30)12-14-10-15(21(23,24)25)8-9-16(14)22/h3-4,6-10,13H,2,5,11-12H2,1H3,(H,28,29)
InChIKeyQWRWGJWAULUAMC-UHFFFAOYSA-N
MW485.30 g/mol
LogP5.13
Rot. Bonds7

About 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid

2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid (PubChem CID 59497313) has the molecular formula C21H20BrF3N2O3 and a molecular weight of 485.30 g/mol. Its IUPAC name is 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
PubChem CID59497313
Molecular FormulaC21H20BrF3N2O3
Molecular Weight485.30 g/mol
Exact Mass484.06
IUPAC Name2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid
SMILESCCCC(Cn1c(=O)n(Cc2cc(C(F)(F)F)ccc2Br)c2ccccc21)C(=O)O
InChIInChI=1S/C21H20BrF3N2O3/c1-2-5-13(19(28)29)11-26-17-6-3-4-7-18(17)27(20(26)30)12-14-10-15(21(23,24)25)8-9-16(14)22/h3-4,6-10,13H,2,5,11-12H2,1H3,(H,28,29)
InChIKeyQWRWGJWAULUAMC-UHFFFAOYSA-N
XLogP5.13
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.30
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]hexanoic acid
CID 59497436
2-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122036887
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
2-bromo-1-[2-bromo-5-(trifluoromethyl)phenyl]hexan-3-one
CID 114043605
2-[[3-[(1,4-dimethylindol-3-yl)methyl]-2-oxobenzimidazol-1-yl]methyl]-3-hydroxyhexanoic acid
CID 59497629
3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl-methylamino]propanoic acid
CID 122037242
2-[[4-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 65224223
(2R,3R)-1-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperidine-3-carboxylic acid
CID 122125062
3-[3-[(3,5-dibromophenyl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 59497531
2-[3-[(2R)-2-hydroxybutyl]-2-oxobenzimidazol-1-yl]acetic acid
CID 95735437
1-[(4-aminophenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-one;hydrochloride
CID 171925994
(2R)-4-[2-bromo-5-(trifluoromethyl)phenyl]-2-methylbutanal
CID 125491578

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid?
The IUPAC name of 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid (CID 59497313) is 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid.
What is the SMILES notation for 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid?
The canonical SMILES for 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid is CCCC(Cn1c(=O)n(Cc2cc(C(F)(F)F)ccc2Br)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid?
The InChIKey is QWRWGJWAULUAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N2O3/c1-2-5-13(19(28)29)11-26-17-6-3-4-7-18(17)27(20(26)30)12-14-10-15(21(23,24)25)8-9-16(14)22/h3-4,6-10,13H,2,5,11-12H2,1H3,(H,28,29).
What are the key properties of 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid?
2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid has a molecular weight of 485.30 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]methyl]pentanoic acid is sourced from PubChem (CID 59497313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).