N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine

C36H41F3N4 — CID 177143039

About N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine

N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine (PubChem CID 177143039) has the molecular formula C36H41F3N4 and a molecular weight of 586.75 g/mol. Its IUPAC name is N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine.

Molecular Properties

• Compound Name: N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine
• PubChem CID: 177143039
• Molecular Formula: C36H41F3N4
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.33
• IUPAC Name: N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine
• SMILES: CCC(C)/N=C(\c1cccc(F)c1)c1ccc(CN2CCC(c3nc4ccccc4n3CC3CC(F)(F)C3)CC2)cc1C
• InChI: InChI=1S/C36H41F3N4/c1-4-25(3)40-34(29-8-7-9-30(37)19-29)31-13-12-26(18-24(31)2)22-42-16-14-28(15-17-42)35-41-32-10-5-6-11-33(32)43(35)23-27-20-36(38,39)21-27/h5-13,18-19,25,27-28H,4,14-17,20-23H2,1-3H3/b40-34+
• InChIKey: UWIYVMJNEUASMC-QZQBIAJISA-N
• XLogP: 8.54
• TPSA: 33.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine?

The IUPAC name of N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine (CID 177143039) is N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine.

What is the SMILES notation for N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine?

The canonical SMILES for N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine is CCC(C)/N=C(\c1cccc(F)c1)c1ccc(CN2CCC(c3nc4ccccc4n3CC3CC(F)(F)C3)CC2)cc1C.

What is the InChIKey of N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine?

The InChIKey is UWIYVMJNEUASMC-QZQBIAJISA-N. The full InChI is InChI=1S/C36H41F3N4/c1-4-25(3)40-34(29-8-7-9-30(37)19-29)31-13-12-26(18-24(31)2)22-42-16-14-28(15-17-42)35-41-32-10-5-6-11-33(32)43(35)23-27-20-36(38,39)21-27/h5-13,18-19,25,27-28H,4,14-17,20-23H2,1-3H3/b40-34+.

What are the key properties of N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine?

N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine has a molecular weight of 586.75 g/mol, XLogP of 8.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-1-[4-[[4-[1-[(3,3-difluorocyclobutyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(3-fluorophenyl)methanimine is sourced from PubChem (CID 177143039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).