2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine

C36H41F4N3O3S — CID 126503191

IUPAC2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine
SMILESCc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1F
InChIInChI=1S/C36H41F4N3O3S/c1-24-20-25(7-12-30(24)38)36(2)13-5-6-33-34(36)43(27-10-8-26(37)9-11-27)35(41-33)47-23-29-31(39)21-28(22-32(29)40)46-19-18-45-17-16-44-15-14-42(3)4/h7-12,20-22H,5-6,13-19,23H2,1-4H3
InChIKeyMKOGCOHGGUPSNW-UHFFFAOYSA-N
MW671.80 g/mol
LogP7.65
Rot. Bonds15

About 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine

2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine (PubChem CID 126503191) has the molecular formula C36H41F4N3O3S and a molecular weight of 671.80 g/mol. Its IUPAC name is 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine
PubChem CID126503191
Molecular FormulaC36H41F4N3O3S
Molecular Weight671.80 g/mol
Exact Mass671.28
IUPAC Name2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine
SMILESCc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1F
InChIInChI=1S/C36H41F4N3O3S/c1-24-20-25(7-12-30(24)38)36(2)13-5-6-33-34(36)43(27-10-8-26(37)9-11-27)35(41-33)47-23-29-31(39)21-28(22-32(29)40)46-19-18-45-17-16-44-15-14-42(3)4/h7-12,20-22H,5-6,13-19,23H2,1-4H3
InChIKeyMKOGCOHGGUPSNW-UHFFFAOYSA-N
XLogP7.65
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine (CID 126503191) is 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine is Cc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCOCCOCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1F.
What is the InChIKey of 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine?
The InChIKey is MKOGCOHGGUPSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F4N3O3S/c1-24-20-25(7-12-30(24)38)36(2)13-5-6-33-34(36)43(27-10-8-26(37)9-11-27)35(41-33)47-23-29-31(39)21-28(22-32(29)40)46-19-18-45-17-16-44-15-14-42(3)4/h7-12,20-22H,5-6,13-19,23H2,1-4H3.
What are the key properties of 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine?
2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine has a molecular weight of 671.80 g/mol, XLogP of 7.65, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3,5-difluoro-4-[[7-(4-fluoro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]phenoxy]ethoxy]ethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 126503191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).