4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid

C39H42ClF6N3O8S — CID 126505806

About 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid

4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 126505806) has the molecular formula C39H42ClF6N3O8S and a molecular weight of 862.29 g/mol. Its IUPAC name is 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 126505806
• Molecular Formula: C39H42ClF6N3O8S
• Molecular Weight: 862.29 g/mol
• Exact Mass: 861.23
• IUPAC Name: 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)NCCOCCOCCOCCO)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C37H41ClF3N3O6S.C2HF3O2/c1-37(25-5-10-29(38)33(22-25)47-2)11-3-4-32-34(37)44(27-8-6-26(39)7-9-27)36(43-32)51-23-28-30(40)20-24(21-31(28)41)35(46)42-12-14-48-16-18-50-19-17-49-15-13-45;3-2(4,5)1(6)7/h5-10,20-22,45H,3-4,11-19,23H2,1-2H3,(H,42,46);(H,6,7)
• InChIKey: IFUJUKPAONNUCW-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 141.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.29
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid (CID 126505806) is 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid is COc1cc(C2(C)CCCc3nc(SCc4c(F)cc(C(=O)NCCOCCOCCOCCO)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is IFUJUKPAONNUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClF3N3O6S.C2HF3O2/c1-37(25-5-10-29(38)33(22-25)47-2)11-3-4-32-34(37)44(27-8-6-26(39)7-9-27)36(43-32)51-23-28-30(40)20-24(21-31(28)41)35(46)42-12-14-48-16-18-50-19-17-49-15-13-45;3-2(4,5)1(6)7/h5-10,20-22,45H,3-4,11-19,23H2,1-2H3,(H,42,46);(H,6,7).

What are the key properties of 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid?

4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 862.29 g/mol, XLogP of 7.29, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126505806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).