3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid

C21H19ClF4N2O3 — CID 58017477

IUPAC3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid
SMILESCC(C)Cc1nc2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C21H19ClF4N2O3/c1-10(2)5-18-27-16-4-3-12(9-17(16)28-18)31-19-13(21(24,25)26)6-11(7-14(19)22)8-15(23)20(29)30/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAFBIPVGKURROGQ-UHFFFAOYSA-N
MW458.84 g/mol
LogP6.19
Rot. Bonds7

About 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid

3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid (PubChem CID 58017477) has the molecular formula C21H19ClF4N2O3 and a molecular weight of 458.84 g/mol. Its IUPAC name is 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid
PubChem CID58017477
Molecular FormulaC21H19ClF4N2O3
Molecular Weight458.84 g/mol
Exact Mass458.10
IUPAC Name3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid
SMILESCC(C)Cc1nc2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3C(F)(F)F)cc2[nH]1
InChIInChI=1S/C21H19ClF4N2O3/c1-10(2)5-18-27-16-4-3-12(9-17(16)28-18)31-19-13(21(24,25)26)6-11(7-14(19)22)8-15(23)20(29)30/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyAFBIPVGKURROGQ-UHFFFAOYSA-N
XLogP6.19
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid (CID 58017477) is 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid is CC(C)Cc1nc2ccc(Oc3c(Cl)cc(CC(F)C(=O)O)cc3C(F)(F)F)cc2[nH]1.
What is the InChIKey of 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid?
The InChIKey is AFBIPVGKURROGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N2O3/c1-10(2)5-18-27-16-4-3-12(9-17(16)28-18)31-19-13(21(24,25)26)6-11(7-14(19)22)8-15(23)20(29)30/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid?
3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid has a molecular weight of 458.84 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]oxy]-5-(trifluoromethyl)phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 58017477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).