2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid

C25H28N4O3 — CID 118310354

IUPAC2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
SMILESC[C@@H]1C[C@@H](n2c(Nc3ccc(C#N)cc3)nc3cc(OCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H28N4O3/c1-16-10-19(13-25(2,3)12-16)29-22-9-8-20(32-15-23(30)31)11-21(22)28-24(29)27-18-6-4-17(14-26)5-7-18/h4-9,11,16,19H,10,12-13,15H2,1-3H3,(H,27,28)(H,30,31)/t16-,19-/m1/s1
InChIKeyACYIYUMICDTELC-VQIMIIECSA-N
MW432.52 g/mol
LogP5.50
Rot. Bonds6

About 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid

2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid (PubChem CID 118310354) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
PubChem CID118310354
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid
SMILESC[C@@H]1C[C@@H](n2c(Nc3ccc(C#N)cc3)nc3cc(OCC(=O)O)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H28N4O3/c1-16-10-19(13-25(2,3)12-16)29-22-9-8-20(32-15-23(30)31)11-21(22)28-24(29)27-18-6-4-17(14-26)5-7-18/h4-9,11,16,19H,10,12-13,15H2,1-3H3,(H,27,28)(H,30,31)/t16-,19-/m1/s1
InChIKeyACYIYUMICDTELC-VQIMIIECSA-N
XLogP5.50
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic 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 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid?
The IUPAC name of 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid (CID 118310354) is 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid is C[C@@H]1C[C@@H](n2c(Nc3ccc(C#N)cc3)nc3cc(OCC(=O)O)ccc32)CC(C)(C)C1.
What is the InChIKey of 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid?
The InChIKey is ACYIYUMICDTELC-VQIMIIECSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16-10-19(13-25(2,3)12-16)29-22-9-8-20(32-15-23(30)31)11-21(22)28-24(29)27-18-6-4-17(14-26)5-7-18/h4-9,11,16,19H,10,12-13,15H2,1-3H3,(H,27,28)(H,30,31)/t16-,19-/m1/s1.
What are the key properties of 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid?
2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid has a molecular weight of 432.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanoanilino)-1-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzimidazol-5-yl]oxyacetic acid is sourced from PubChem (CID 118310354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).