3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid

C18H14F3N3O4 — CID 69054095

IUPAC3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid
SMILESCOc1cc(NC(=O)Cn2cnc3cccc(C(=O)O)c32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O4/c1-28-12-6-10(18(19,20)21)5-11(7-12)23-15(25)8-24-9-22-14-4-2-3-13(16(14)24)17(26)27/h2-7,9H,8H2,1H3,(H,23,25)(H,26,27)
InChIKeyBGPDKAIDZKWBSN-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.40
Rot. Bonds5

About 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid

3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid (PubChem CID 69054095) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid
PubChem CID69054095
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid
SMILESCOc1cc(NC(=O)Cn2cnc3cccc(C(=O)O)c32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14F3N3O4/c1-28-12-6-10(18(19,20)21)5-11(7-12)23-15(25)8-24-9-22-14-4-2-3-13(16(14)24)17(26)27/h2-7,9H,8H2,1H3,(H,23,25)(H,26,27)
InChIKeyBGPDKAIDZKWBSN-UHFFFAOYSA-N
XLogP3.40
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-methylbenzimidazole-4-carboxamide
CID 11588709
2-(7-acetylbenzimidazol-1-yl)-N-[3-acetyl-5-(trifluoromethyl)phenyl]acetamide
CID 11596534
2-(7-bromobenzimidazol-1-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 11440680
N-(3,5-dimethoxyphenyl)-2-(7-ethynylbenzimidazol-1-yl)acetamide
CID 11544556
N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-11-carboxamide
CID 11530902
2-(benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 744841
N-(3,4-dimethylphenyl)-2-[7-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 11393876
N-(3,5-dimethoxyphenyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2109103
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 46584174
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid (CID 69054095) is 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid is COc1cc(NC(=O)Cn2cnc3cccc(C(=O)O)c32)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid?
The InChIKey is BGPDKAIDZKWBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-28-12-6-10(18(19,20)21)5-11(7-12)23-15(25)8-24-9-22-14-4-2-3-13(16(14)24)17(26)27/h2-7,9H,8H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid?
3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid has a molecular weight of 393.32 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 69054095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).