N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide

C26H24F4N4O — CID 138664552

About N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide

N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 138664552) has the molecular formula C26H24F4N4O and a molecular weight of 484.50 g/mol. Its IUPAC name is N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
• PubChem CID: 138664552
• Molecular Formula: C26H24F4N4O
• Molecular Weight: 484.50 g/mol
• Exact Mass: 484.19
• IUPAC Name: N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
• SMILES: CNC(=O)c1ccc2nc(C(C3CCC(c4ccnc5ccc(F)cc45)CC3)C(F)(F)F)[nH]c2c1
• InChI: InChI=1S/C26H24F4N4O/c1-31-25(35)16-6-8-21-22(12-16)34-24(33-21)23(26(28,29)30)15-4-2-14(3-5-15)18-10-11-32-20-9-7-17(27)13-19(18)20/h6-15,23H,2-5H2,1H3,(H,31,35)(H,33,34)
• InChIKey: SHAJROLVQAPAFQ-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.50
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide (CID 138664552) is N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide is CNC(=O)c1ccc2nc(C(C3CCC(c4ccnc5ccc(F)cc45)CC3)C(F)(F)F)[nH]c2c1.

What is the InChIKey of N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide?

The InChIKey is SHAJROLVQAPAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O/c1-31-25(35)16-6-8-21-22(12-16)34-24(33-21)23(26(28,29)30)15-4-2-14(3-5-15)18-10-11-32-20-9-7-17(27)13-19(18)20/h6-15,23H,2-5H2,1H3,(H,31,35)(H,33,34).

What are the key properties of N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide?

N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138664552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).