4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid

C22H15F3N2O3 — CID 69080781

IUPAC4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3nc(COc4ccc(C(F)(F)F)cc4)[nH]c3c2)cc1
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)16-6-8-17(9-7-16)30-12-20-26-18-10-5-15(11-19(18)27-20)13-1-3-14(4-2-13)21(28)29/h1-11H,12H2,(H,26,27)(H,28,29)
InChIKeyLOOQTKBZSQZRAM-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.53
Rot. Bonds5

About 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid

4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid (PubChem CID 69080781) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid
PubChem CID69080781
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3nc(COc4ccc(C(F)(F)F)cc4)[nH]c3c2)cc1
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)16-6-8-17(9-7-16)30-12-20-26-18-10-5-15(11-19(18)27-20)13-1-3-14(4-2-13)21(28)29/h1-11H,12H2,(H,26,27)(H,28,29)
InChIKeyLOOQTKBZSQZRAM-UHFFFAOYSA-N
XLogP5.53
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid?
The IUPAC name of 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid (CID 69080781) is 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid?
The canonical SMILES for 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3nc(COc4ccc(C(F)(F)F)cc4)[nH]c3c2)cc1.
What is the InChIKey of 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid?
The InChIKey is LOOQTKBZSQZRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c23-22(24,25)16-6-8-17(9-7-16)30-12-20-26-18-10-5-15(11-19(18)27-20)13-1-3-14(4-2-13)21(28)29/h1-11H,12H2,(H,26,27)(H,28,29).
What are the key properties of 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid?
4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid has a molecular weight of 412.37 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(trifluoromethyl)phenoxy]methyl]-3H-benzimidazol-5-yl]benzoic acid is sourced from PubChem (CID 69080781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).