3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid

C32H33F3N4O5 — CID 123278377

IUPAC3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid
SMILESCC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)Nc4cccc(C(=O)O)c4)ccc32)CC(C)(C)C1
InChIInChI=1S/C32H33F3N4O5/c1-19-13-23(17-31(2,3)16-19)39-27-12-11-25(43-18-28(40)36-22-6-4-5-20(14-22)29(41)42)15-26(27)38-30(39)37-21-7-9-24(10-8-21)44-32(33,34)35/h4-12,14-15,19,23H,13,16-18H2,1-3H3,(H,36,40)(H,37,38)(H,41,42)
InChIKeySJSPUUXUZPAUTI-UHFFFAOYSA-N
MW610.63 g/mol
LogP7.78
Rot. Bonds9

About 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid

3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid (PubChem CID 123278377) has the molecular formula C32H33F3N4O5 and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid
PubChem CID123278377
Molecular FormulaC32H33F3N4O5
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Name3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid
SMILESCC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)Nc4cccc(C(=O)O)c4)ccc32)CC(C)(C)C1
InChIInChI=1S/C32H33F3N4O5/c1-19-13-23(17-31(2,3)16-19)39-27-12-11-25(43-18-28(40)36-22-6-4-5-20(14-22)29(41)42)15-26(27)38-30(39)37-21-7-9-24(10-8-21)44-32(33,34)35/h4-12,14-15,19,23H,13,16-18H2,1-3H3,(H,36,40)(H,37,38)(H,41,42)
InChIKeySJSPUUXUZPAUTI-UHFFFAOYSA-N
XLogP7.78
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]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

Related Compounds

1-(3-Hydroxypropyl)-2-[(3-Nitrobenzoyl)amino]-1h-Benzimidazol-5-Yl Pivalate
CID 11987888
3-({[4-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-6-yl}oxy)phenyl]carbamoyl}amino)benzoic acid
CID 10276395
2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)benzyl)-1H-benzo[d]imidazole-5-carboxylic acid
CID 25164463
KSP Inhibitor, 4g
CID 25164869
2-[4-[(5-Acetamido-2-morpholino-phenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11227075
1-Cyclohexyl-2-[2-fluoro-4-[[2-(3-oxomorpholin-4-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11399417
1-Cyclohexyl-2-[2-fluoro-4-[[5-[(2-methoxyacetyl)-methyl-amino]-2-morpholino-phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729589
2-[4-[[5-[Acetyl(isopropyl)amino]-2-morpholino-phenyl]methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 16729590
1-Cyclohexyl-2-[2-fluoro-4-[[5-(isopropylcarbamoyl)-2-morpholino-phenyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 16729592
3-[[6-(2,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115277
3-[[6-(3-Fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115278
3-[[6-(3,5-Difluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661534

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid (CID 123278377) is 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid is CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCC(=O)Nc4cccc(C(=O)O)c4)ccc32)CC(C)(C)C1.
What is the InChIKey of 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid?
The InChIKey is SJSPUUXUZPAUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O5/c1-19-13-23(17-31(2,3)16-19)39-27-12-11-25(43-18-28(40)36-22-6-4-5-20(14-22)29(41)42)15-26(27)38-30(39)37-21-7-9-24(10-8-21)44-32(33,34)35/h4-12,14-15,19,23H,13,16-18H2,1-3H3,(H,36,40)(H,37,38)(H,41,42).
What are the key properties of 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid?
3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid has a molecular weight of 610.63 g/mol, XLogP of 7.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[4-(trifluoromethoxy)anilino]-1-(3,3,5-trimethylcyclohexyl)benzimidazol-5-yl]oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 123278377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).