methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

C27H19ClF3N3O3S — CID 59821230

About methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate

methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (PubChem CID 59821230) has the molecular formula C27H19ClF3N3O3S and a molecular weight of 557.98 g/mol. Its IUPAC name is methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
• PubChem CID: 59821230
• Molecular Formula: C27H19ClF3N3O3S
• Molecular Weight: 557.98 g/mol
• Exact Mass: 557.08
• IUPAC Name: methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-n2cnc3cc(-c4ccc(Cl)nc4)ccc32)cc1OC(C)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H19ClF3N3O3S/c1-15(18-5-3-4-6-19(18)27(29,30)31)37-22-12-24(38-25(22)26(35)36-2)34-14-33-20-11-16(7-9-21(20)34)17-8-10-23(28)32-13-17/h3-15H,1-2H3
• InChIKey: AYAFNSHHLRYCQC-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.98
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate (CID 59821230) is methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is COC(=O)c1sc(-n2cnc3cc(-c4ccc(Cl)nc4)ccc32)cc1OC(C)c1ccccc1C(F)(F)F.

What is the InChIKey of methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

The InChIKey is AYAFNSHHLRYCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3N3O3S/c1-15(18-5-3-4-6-19(18)27(29,30)31)37-22-12-24(38-25(22)26(35)36-2)34-14-33-20-11-16(7-9-21(20)34)17-8-10-23(28)32-13-17/h3-15H,1-2H3.

What are the key properties of methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate?

methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate has a molecular weight of 557.98 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-(6-chloro-3-pyridinyl)benzimidazol-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxylate is sourced from PubChem (CID 59821230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).