1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide

C29H28F4N4O — CID 155622505

About 1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide

1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide (PubChem CID 155622505) has the molecular formula C29H28F4N4O and a molecular weight of 524.56 g/mol. Its IUPAC name is 1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide
• PubChem CID: 155622505
• Molecular Formula: C29H28F4N4O
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide
• SMILES: NC(=O)c1ccc2c(c1)nc(C(C1CCC(c3ccnc4ccc(F)cc34)CC1)C(F)(F)F)n2C1CCC1
• InChI: InChI=1S/C29H28F4N4O/c30-19-9-10-23-22(15-19)21(12-13-35-23)16-4-6-17(7-5-16)26(29(31,32)33)28-36-24-14-18(27(34)38)8-11-25(24)37(28)20-2-1-3-20/h8-17,20,26H,1-7H2,(H2,34,38)
• InChIKey: MZKLFLGDHASGEP-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 73.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide (CID 155622505) is 1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for 1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)nc(C(C1CCC(c3ccnc4ccc(F)cc34)CC1)C(F)(F)F)n2C1CCC1.

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

The InChIKey is MZKLFLGDHASGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O/c30-19-9-10-23-22(15-19)21(12-13-35-23)16-4-6-17(7-5-16)26(29(31,32)33)28-36-24-14-18(27(34)38)8-11-25(24)37(28)20-2-1-3-20/h8-17,20,26H,1-7H2,(H2,34,38).

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

1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide has a molecular weight of 524.56 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155622505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).