6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C31H30F3N3O4 — CID 146580988

About 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 146580988) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
• PubChem CID: 146580988
• Molecular Formula: C31H30F3N3O4
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.22
• IUPAC Name: 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
• SMILES: Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CNCC4CCCCC4)cc3OC(=O)C(F)(F)F)cc2[nH]1
• InChI: InChI=1S/C31H30F3N3O4/c1-18-36-26-14-22(13-25(29(38)39)28(26)37-18)24-12-11-20(15-27(24)41-30(40)31(32,33)34)23-10-6-5-9-21(23)17-35-16-19-7-3-2-4-8-19/h5-6,9-15,19,35H,2-4,7-8,16-17H2,1H3,(H,36,37)(H,38,39)
• InChIKey: WFWCURNWFBDBLC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?

The IUPAC name of 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 146580988) is 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

What is the SMILES notation for 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?

The canonical SMILES for 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CNCC4CCCCC4)cc3OC(=O)C(F)(F)F)cc2[nH]1.

What is the InChIKey of 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?

The InChIKey is WFWCURNWFBDBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c1-18-36-26-14-22(13-25(29(38)39)28(26)37-18)24-12-11-20(15-27(24)41-30(40)31(32,33)34)23-10-6-5-9-21(23)17-35-16-19-7-3-2-4-8-19/h5-6,9-15,19,35H,2-4,7-8,16-17H2,1H3,(H,36,37)(H,38,39).

What are the key properties of 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?

6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 565.59 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(cyclohexylmethylamino)methyl]phenyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 146580988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).