1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

C26H21F2N3O3 — CID 86634970

About 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid

1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (PubChem CID 86634970) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• PubChem CID: 86634970
• Molecular Formula: C26H21F2N3O3
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
• SMILES: O=C(O)C1(C(=O)c2ccc(-c3ccc(Nc4nc5cc(F)c(F)cc5[nH]4)cc3)cc2)CCCC1
• InChI: InChI=1S/C26H21F2N3O3/c27-19-13-21-22(14-20(19)28)31-25(30-21)29-18-9-7-16(8-10-18)15-3-5-17(6-4-15)23(32)26(24(33)34)11-1-2-12-26/h3-10,13-14H,1-2,11-12H2,(H,33,34)(H2,29,30,31)
• InChIKey: VRKOPRGXDBWOQK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The IUPAC name of 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid (CID 86634970) is 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is O=C(O)C1(C(=O)c2ccc(-c3ccc(Nc4nc5cc(F)c(F)cc5[nH]4)cc3)cc2)CCCC1.

What is the InChIKey of 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

The InChIKey is VRKOPRGXDBWOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c27-19-13-21-22(14-20(19)28)31-25(30-21)29-18-9-7-16(8-10-18)15-3-5-17(6-4-15)23(32)26(24(33)34)11-1-2-12-26/h3-10,13-14H,1-2,11-12H2,(H,33,34)(H2,29,30,31).

What are the key properties of 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid?

1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid has a molecular weight of 461.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 86634970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).