2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

C28H31FN2O2 — CID 157298146

About 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid

2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (PubChem CID 157298146) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
• PubChem CID: 157298146
• Molecular Formula: C28H31FN2O2
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.24
• IUPAC Name: 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid
• SMILES: CC1=C(Cc2nc3cc(C(=O)O)ccc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)c2cc(F)ccc2C1
• InChI: InChI=1S/C28H31FN2O2/c1-16-9-21(15-28(3,4)14-16)31-25-8-6-19(27(32)33)11-24(25)30-26(31)13-22-17(2)10-18-5-7-20(29)12-23(18)22/h5-8,11-12,16,21H,9-10,13-15H2,1-4H3,(H,32,33)/t16-,21+/m1/s1
• InChIKey: BBOSKCOYVWWOSQ-IERDGZPVSA-N
• XLogP: 6.83
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid (CID 157298146) is 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is CC1=C(Cc2nc3cc(C(=O)O)ccc3n2[C@H]2C[C@@H](C)CC(C)(C)C2)c2cc(F)ccc2C1.

What is the InChIKey of 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

The InChIKey is BBOSKCOYVWWOSQ-IERDGZPVSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-16-9-21(15-28(3,4)14-16)31-25-8-6-19(27(32)33)11-24(25)30-26(31)13-22-17(2)10-18-5-7-20(29)12-23(18)22/h5-8,11-12,16,21H,9-10,13-15H2,1-4H3,(H,32,33)/t16-,21+/m1/s1.

What are the key properties of 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid?

2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid has a molecular weight of 446.57 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-fluoro-2-methyl-3H-inden-1-yl)methyl]-1-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 157298146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).