3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid

C22H23F3N2O3 — CID 67360625

IUPAC3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(C(C)c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C22H23F3N2O3/c1-3-7-17(13-20(28)29)27-19-11-5-4-10-18(19)26(21(27)30)14(2)15-8-6-9-16(12-15)22(23,24)25/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,28,29)
InChIKeyFWMYHPYCJZHQBL-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.25
Rot. Bonds7

About 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid

3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid (PubChem CID 67360625) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid
PubChem CID67360625
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid
SMILESCCCC(CC(=O)O)n1c(=O)n(C(C)c2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C22H23F3N2O3/c1-3-7-17(13-20(28)29)27-19-11-5-4-10-18(19)26(21(27)30)14(2)15-8-6-9-16(12-15)22(23,24)25/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,28,29)
InChIKeyFWMYHPYCJZHQBL-UHFFFAOYSA-N
XLogP5.25
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid?
The IUPAC name of 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid (CID 67360625) is 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid.
What is the SMILES notation for 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid?
The canonical SMILES for 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid is CCCC(CC(=O)O)n1c(=O)n(C(C)c2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid?
The InChIKey is FWMYHPYCJZHQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-3-7-17(13-20(28)29)27-19-11-5-4-10-18(19)26(21(27)30)14(2)15-8-6-9-16(12-15)22(23,24)25/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid?
3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid has a molecular weight of 420.43 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethyl]benzimidazol-1-yl]hexanoic acid is sourced from PubChem (CID 67360625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).