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

C22H23F3N2O3 — CID 59497476

IUPAC3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(C(F)(F)F)ccc2C)c2ccccc21
InChIInChI=1S/C22H23F3N2O3/c1-3-6-17(12-20(28)29)27-19-8-5-4-7-18(19)26(21(27)30)13-15-11-16(22(23,24)25)10-9-14(15)2/h4-5,7-11,17H,3,6,12-13H2,1-2H3,(H,28,29)
InChIKeyCCGYPYIMMIAFNJ-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.99
Rot. Bonds7

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

3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (PubChem CID 59497476) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
PubChem CID59497476
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(Cc2cc(C(F)(F)F)ccc2C)c2ccccc21
InChIInChI=1S/C22H23F3N2O3/c1-3-6-17(12-20(28)29)27-19-8-5-4-7-18(19)26(21(27)30)13-15-11-16(22(23,24)25)10-9-14(15)2/h4-5,7-11,17H,3,6,12-13H2,1-2H3,(H,28,29)
InChIKeyCCGYPYIMMIAFNJ-UHFFFAOYSA-N
XLogP4.99
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid (CID 59497476) is 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(Cc2cc(C(F)(F)F)ccc2C)c2ccccc21.
What is the InChIKey of 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
The InChIKey is CCGYPYIMMIAFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-3-6-17(12-20(28)29)27-19-8-5-4-7-18(19)26(21(27)30)13-15-11-16(22(23,24)25)10-9-14(15)2/h4-5,7-11,17H,3,6,12-13H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid?
3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid has a molecular weight of 420.43 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 59497476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).