2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole

C27H21Cl2F3N2OS — CID 118464637

About 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole

2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole (PubChem CID 118464637) has the molecular formula C27H21Cl2F3N2OS and a molecular weight of 549.45 g/mol. Its IUPAC name is 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole.

Molecular Properties

• Compound Name: 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
• PubChem CID: 118464637
• Molecular Formula: C27H21Cl2F3N2OS
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.07
• IUPAC Name: 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole
• SMILES: COc1cc(C2CCCc3nc(SCc4c(F)ccc(F)c4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
• InChI: InChI=1S/C27H21Cl2F3N2OS/c1-35-24-13-15(5-10-20(24)28)18-3-2-4-23-26(18)34(17-8-6-16(30)7-9-17)27(33-23)36-14-19-21(31)11-12-22(32)25(19)29/h5-13,18H,2-4,14H2,1H3
• InChIKey: XHLLUHRLHPLGCM-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 27.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?

The IUPAC name of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole (CID 118464637) is 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole.

What is the SMILES notation for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?

The canonical SMILES for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole is COc1cc(C2CCCc3nc(SCc4c(F)ccc(F)c4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl.

What is the InChIKey of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?

The InChIKey is XHLLUHRLHPLGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2F3N2OS/c1-35-24-13-15(5-10-20(24)28)18-3-2-4-23-26(18)34(17-8-6-16(30)7-9-17)27(33-23)36-14-19-21(31)11-12-22(32)25(19)29/h5-13,18H,2-4,14H2,1H3.

What are the key properties of 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole?

2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole has a molecular weight of 549.45 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-7-(4-chloro-3-methoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydrobenzimidazole is sourced from PubChem (CID 118464637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).