4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid

C30H29F2N3O4 — CID 67379543

About 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid

4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid (PubChem CID 67379543) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
• PubChem CID: 67379543
• Molecular Formula: C30H29F2N3O4
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.21
• IUPAC Name: 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid
• SMILES: COC(c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1)C1CCCCC1
• InChI: InChI=1S/C30H29F2N3O4/c1-39-27(19-10-6-3-7-11-19)28-34-24-16-22(31)23(32)17-25(24)35(28)26(18-8-4-2-5-9-18)29(36)33-21-14-12-20(13-15-21)30(37)38/h3,6-7,10-18,26-27H,2,4-5,8-9H2,1H3,(H,33,36)(H,37,38)
• InChIKey: SRRSLXRAPQQTBK-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid (CID 67379543) is 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid is COC(c1ccccc1)c1nc2cc(F)c(F)cc2n1C(C(=O)Nc1ccc(C(=O)O)cc1)C1CCCCC1.

What is the InChIKey of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?

The InChIKey is SRRSLXRAPQQTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O4/c1-39-27(19-10-6-3-7-11-19)28-34-24-16-22(31)23(32)17-25(24)35(28)26(18-8-4-2-5-9-18)29(36)33-21-14-12-20(13-15-21)30(37)38/h3,6-7,10-18,26-27H,2,4-5,8-9H2,1H3,(H,33,36)(H,37,38).

What are the key properties of 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid?

4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid has a molecular weight of 533.58 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-cyclohexyl-2-[5,6-difluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 67379543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).