2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine

C32H33ClF3N3OS — CID 126503147

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

2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine (PubChem CID 126503147) has the molecular formula C32H33ClF3N3OS and a molecular weight of 600.15 g/mol. Its IUPAC name is 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine
• PubChem CID: 126503147
• Molecular Formula: C32H33ClF3N3OS
• Molecular Weight: 600.15 g/mol
• Exact Mass: 599.20
• IUPAC Name: 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine
• SMILES: Cc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl
• InChI: InChI=1S/C32H33ClF3N3OS/c1-20-16-21(7-12-26(20)33)32(2)13-5-6-29-30(32)39(23-10-8-22(34)9-11-23)31(37-29)41-19-25-27(35)17-24(18-28(25)36)40-15-14-38(3)4/h7-12,16-18H,5-6,13-15,19H2,1-4H3
• InChIKey: WAVBRIONHMJGQA-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 30.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.15
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine (CID 126503147) is 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine is Cc1cc(C2(C)CCCc3nc(SCc4c(F)cc(OCCN(C)C)cc4F)n(-c4ccc(F)cc4)c32)ccc1Cl.

What is the InChIKey of 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine?

The InChIKey is WAVBRIONHMJGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF3N3OS/c1-20-16-21(7-12-26(20)33)32(2)13-5-6-29-30(32)39(23-10-8-22(34)9-11-23)31(37-29)41-19-25-27(35)17-24(18-28(25)36)40-15-14-38(3)4/h7-12,16-18H,5-6,13-15,19H2,1-4H3.

What are the key properties of 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine?

2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 600.15 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 126503147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).