4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide

C38H43ClF3N3O4S — CID 126503162

About 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide

4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide (PubChem CID 126503162) has the molecular formula C38H43ClF3N3O4S and a molecular weight of 730.29 g/mol. Its IUPAC name is 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide
• PubChem CID: 126503162
• Molecular Formula: C38H43ClF3N3O4S
• Molecular Weight: 730.29 g/mol
• Exact Mass: 729.26
• IUPAC Name: 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide
• SMILES: CCCOCCOCCOCCNC(=O)c1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(C)(c2ccc(Cl)c(C)c2)CCC3)c(F)c1
• InChI: InChI=1S/C38H43ClF3N3O4S/c1-4-15-47-17-19-49-20-18-48-16-14-43-36(46)26-22-32(41)30(33(42)23-26)24-50-37-44-34-6-5-13-38(3,27-7-12-31(39)25(2)21-27)35(34)45(37)29-10-8-28(40)9-11-29/h7-12,21-23H,4-6,13-20,24H2,1-3H3,(H,43,46)
• InChIKey: GRPBJIHOLTZVLH-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.29
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide?

The IUPAC name of 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide (CID 126503162) is 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide.

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

The canonical SMILES for 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide is CCCOCCOCCOCCNC(=O)c1cc(F)c(CSc2nc3c(n2-c2ccc(F)cc2)C(C)(c2ccc(Cl)c(C)c2)CCC3)c(F)c1.

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

The InChIKey is GRPBJIHOLTZVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClF3N3O4S/c1-4-15-47-17-19-49-20-18-48-16-14-43-36(46)26-22-32(41)30(33(42)23-26)24-50-37-44-34-6-5-13-38(3,27-7-12-31(39)25(2)21-27)35(34)45(37)29-10-8-28(40)9-11-29/h7-12,21-23H,4-6,13-20,24H2,1-3H3,(H,43,46).

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

4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide has a molecular weight of 730.29 g/mol, XLogP of 8.38, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-7-methyl-5,6-dihydro-4H-benzimidazol-2-yl]sulfanylmethyl]-3,5-difluoro-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]benzamide is sourced from PubChem (CID 126503162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).