2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole

C29H24ClF3N5O+ — CID 123502214

About 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole

2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole (PubChem CID 123502214) has the molecular formula C29H24ClF3N5O+ and a molecular weight of 550.99 g/mol. Its IUPAC name is 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole
• PubChem CID: 123502214
• Molecular Formula: C29H24ClF3N5O+
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole
• SMILES: CC1=[N+]2NC(c3ccc(Cn4c(-c5ccc(Cl)cc5OCC5CCC5)nc5cc(F)c(F)cc54)c(F)c3)=NC12
• InChI: InChI=1S/C29H24ClF3N5O/c1-15-28-35-27(36-38(15)28)17-5-6-18(21(31)9-17)13-37-25-12-23(33)22(32)11-24(25)34-29(37)20-8-7-19(30)10-26(20)39-14-16-3-2-4-16/h5-12,16,28H,2-4,13-14H2,1H3,(H,35,36)/q+1
• InChIKey: IGAQAKNSXZHURX-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 54.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole?

The IUPAC name of 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole (CID 123502214) is 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole.

What is the SMILES notation for 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole?

The canonical SMILES for 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole is CC1=[N+]2NC(c3ccc(Cn4c(-c5ccc(Cl)cc5OCC5CCC5)nc5cc(F)c(F)cc54)c(F)c3)=NC12.

What is the InChIKey of 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole?

The InChIKey is IGAQAKNSXZHURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N5O/c1-15-28-35-27(36-38(15)28)17-5-6-18(21(31)9-17)13-37-25-12-23(33)22(32)11-24(25)34-29(37)20-8-7-19(30)10-26(20)39-14-16-3-2-4-16/h5-12,16,28H,2-4,13-14H2,1H3,(H,35,36)/q+1.

What are the key properties of 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole?

2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole has a molecular weight of 550.99 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-(cyclobutylmethoxy)phenyl]-5,6-difluoro-1-[[2-fluoro-4-(6-methyl-2,4-diaza-1-azoniabicyclo[3.1.0]hexa-1(6),3-dien-3-yl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 123502214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).