[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate

C37H31ClF4N4O3 — CID 153290694

About [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate

[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 153290694) has the molecular formula C37H31ClF4N4O3 and a molecular weight of 691.13 g/mol. Its IUPAC name is [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
• PubChem CID: 153290694
• Molecular Formula: C37H31ClF4N4O3
• Molecular Weight: 691.13 g/mol
• Exact Mass: 690.20
• IUPAC Name: [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate
• SMILES: COc1ccccc1C#Cc1ccccc1-c1c(OC(=O)C(F)(F)F)c(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1
• InChI: InChI=1S/C37H31ClF4N4O3/c1-22-18-24(19-23(2)32(22)39)21-46-29-20-28(38)34(49-35(47)37(40,41)42)31(33(29)44-36(46)45-16-14-43-15-17-45)27-10-6-4-8-25(27)12-13-26-9-5-7-11-30(26)48-3/h4-11,18-20,43H,14-17,21H2,1-3H3
• InChIKey: DRONZQCIVCJYFD-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.13
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate (CID 153290694) is [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate is COc1ccccc1C#Cc1ccccc1-c1c(OC(=O)C(F)(F)F)c(Cl)cc2c1nc(N1CCNCC1)n2Cc1cc(C)c(F)c(C)c1.

What is the InChIKey of [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate?

The InChIKey is DRONZQCIVCJYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClF4N4O3/c1-22-18-24(19-23(2)32(22)39)21-46-29-20-28(38)34(49-35(47)37(40,41)42)31(33(29)44-36(46)45-16-14-43-15-17-45)27-10-6-4-8-25(27)12-13-26-9-5-7-11-30(26)48-3/h4-11,18-20,43H,14-17,21H2,1-3H3.

What are the key properties of [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate?

[6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 691.13 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-[2-[2-(2-methoxyphenyl)ethynyl]phenyl]-2-piperazin-1-ylbenzimidazol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153290694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).