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

C31H31ClF3N3OS — CID 126503096

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

2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine (PubChem CID 126503096) has the molecular formula C31H31ClF3N3OS and a molecular weight of 586.12 g/mol. Its IUPAC name is 2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine
• PubChem CID: 126503096
• Molecular Formula: C31H31ClF3N3OS
• Molecular Weight: 586.12 g/mol
• Exact Mass: 585.18
• IUPAC Name: 2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine
• SMILES: Cc1cc(C2CCCc3nc(SCc4c(F)ccc(OCCN(C)C)c4F)n(-c4ccc(F)cc4)c32)ccc1Cl
• InChI: InChI=1S/C31H31ClF3N3OS/c1-19-17-20(7-12-25(19)32)23-5-4-6-27-30(23)38(22-10-8-21(33)9-11-22)31(36-27)40-18-24-26(34)13-14-28(29(24)35)39-16-15-37(2)3/h7-14,17,23H,4-6,15-16,18H2,1-3H3
• InChIKey: WPXFMZVPSCWWPF-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 30.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.12
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine (CID 126503096) is 2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine.

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

The canonical SMILES for 2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine is Cc1cc(C2CCCc3nc(SCc4c(F)ccc(OCCN(C)C)c4F)n(-c4ccc(F)cc4)c32)ccc1Cl.

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

The InChIKey is WPXFMZVPSCWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N3OS/c1-19-17-20(7-12-25(19)32)23-5-4-6-27-30(23)38(22-10-8-21(33)9-11-22)31(36-27)40-18-24-26(34)13-14-28(29(24)35)39-16-15-37(2)3/h7-14,17,23H,4-6,15-16,18H2,1-3H3.

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

2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 586.12 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazol-2-yl]sulfanylmethyl]-2,4-difluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 126503096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).