N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide

C19H18ClF3N6O — CID 122687035

About N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide (PubChem CID 122687035) has the molecular formula C19H18ClF3N6O and a molecular weight of 438.84 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
• PubChem CID: 122687035
• Molecular Formula: C19H18ClF3N6O
• Molecular Weight: 438.84 g/mol
• Exact Mass: 438.12
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide
• SMILES: ON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NC3CCCNC3)[nH]c12
• InChI: InChI=1S/C19H18ClF3N6O/c20-12-6-9(3-4-13(12)21)25-18(29-30)11-7-14(22)15(23)17-16(11)27-19(28-17)26-10-2-1-5-24-8-10/h3-4,6-7,10,24,30H,1-2,5,8H2,(H,25,29)(H2,26,27,28)
• InChIKey: ODLNATSDXLVVLQ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 97.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.84
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide (CID 122687035) is N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide.

What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide is ON/C(=N\c1ccc(F)c(Cl)c1)c1cc(F)c(F)c2nc(NC3CCCNC3)[nH]c12.

What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide?

The InChIKey is ODLNATSDXLVVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N6O/c20-12-6-9(3-4-13(12)21)25-18(29-30)11-7-14(22)15(23)17-16(11)27-19(28-17)26-10-2-1-5-24-8-10/h3-4,6-7,10,24,30H,1-2,5,8H2,(H,25,29)(H2,26,27,28).

What are the key properties of N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide?

N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide has a molecular weight of 438.84 g/mol, XLogP of 3.85, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-6,7-difluoro-N-hydroxy-2-(piperidin-3-ylamino)-3H-benzimidazole-4-carboximidamide is sourced from PubChem (CID 122687035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).