2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid

C30H26F3N3O4 — CID 86281392

IUPAC2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C30H26F3N3O4/c1-29(2,28(37)38)16-27-35-25-15-22(39-18-21-11-10-20-7-3-4-9-24(20)34-21)12-13-26(25)36(27)17-19-6-5-8-23(14-19)40-30(31,32)33/h3-15H,16-18H2,1-2H3,(H,37,38)
InChIKeyIYPFFFMAECCKFQ-UHFFFAOYSA-N
MW549.55 g/mol
LogP6.76
Rot. Bonds9

About 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid

2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid (PubChem CID 86281392) has the molecular formula C30H26F3N3O4 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid
PubChem CID86281392
Molecular FormulaC30H26F3N3O4
Molecular Weight549.55 g/mol
Exact Mass549.19
IUPAC Name2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C30H26F3N3O4/c1-29(2,28(37)38)16-27-35-25-15-22(39-18-21-11-10-20-7-3-4-9-24(20)34-21)12-13-26(25)36(27)17-19-6-5-8-23(14-19)40-30(31,32)33/h3-15H,16-18H2,1-2H3,(H,37,38)
InChIKeyIYPFFFMAECCKFQ-UHFFFAOYSA-N
XLogP6.76
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.55
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid (CID 86281392) is 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1cccc(OC(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid?
The InChIKey is IYPFFFMAECCKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-29(2,28(37)38)16-27-35-25-15-22(39-18-21-11-10-20-7-3-4-9-24(20)34-21)12-13-26(25)36(27)17-19-6-5-8-23(14-19)40-30(31,32)33/h3-15H,16-18H2,1-2H3,(H,37,38).
What are the key properties of 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid?
2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid has a molecular weight of 549.55 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-(quinolin-2-ylmethoxy)-1-[[3-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 86281392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).