2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide

C24H20Cl2FN5O — CID 45137301

About 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide (PubChem CID 45137301) has the molecular formula C24H20Cl2FN5O and a molecular weight of 484.36 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide
• PubChem CID: 45137301
• Molecular Formula: C24H20Cl2FN5O
• Molecular Weight: 484.36 g/mol
• Exact Mass: 483.10
• IUPAC Name: 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide
• SMILES: Cc1nc(NC(=O)c2cc3nc(Nc4c(Cl)cccc4Cl)[nH]c3cc2F)cc2c1CCCC2
• InChI: InChI=1S/C24H20Cl2FN5O/c1-12-14-6-3-2-5-13(14)9-21(28-12)31-23(33)15-10-19-20(11-18(15)27)30-24(29-19)32-22-16(25)7-4-8-17(22)26/h4,7-11H,2-3,5-6H2,1H3,(H,28,31,33)(H2,29,30,32)
• InChIKey: MKBVRSYBTVWGOB-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.36
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide?

The IUPAC name of 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide (CID 45137301) is 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide is Cc1nc(NC(=O)c2cc3nc(Nc4c(Cl)cccc4Cl)[nH]c3cc2F)cc2c1CCCC2.

What is the InChIKey of 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide?

The InChIKey is MKBVRSYBTVWGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2FN5O/c1-12-14-6-3-2-5-13(14)9-21(28-12)31-23(33)15-10-19-20(11-18(15)27)30-24(29-19)32-22-16(25)7-4-8-17(22)26/h4,7-11H,2-3,5-6H2,1H3,(H,28,31,33)(H2,29,30,32).

What are the key properties of 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide?

2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide has a molecular weight of 484.36 g/mol, XLogP of 6.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dichloroanilino)-6-fluoro-N-(1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 45137301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).