5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H29ClF5N3O4S — CID 154296311

About 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154296311) has the molecular formula C30H29ClF5N3O4S and a molecular weight of 658.09 g/mol. Its IUPAC name is 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 154296311
• Molecular Formula: C30H29ClF5N3O4S
• Molecular Weight: 658.09 g/mol
• Exact Mass: 657.15
• IUPAC Name: 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(CF)NC(C)=C(C(=O)OCCCCCCSc2nc3ccccc3[nH]2)C1c1c(F)ccc(Cl)c1C(F)(F)F
• InChI: InChI=1S/C30H29ClF5N3O4S/c1-16-22(28(41)43-13-7-3-4-8-14-44-29-38-19-9-5-6-10-20(19)39-29)25(24(27(40)42-2)21(15-32)37-16)23-18(33)12-11-17(31)26(23)30(34,35)36/h5-6,9-12,25,37H,3-4,7-8,13-15H2,1-2H3,(H,38,39)
• InChIKey: JUQRWKUQHCMCCV-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.09
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
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 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 154296311) is 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CF)NC(C)=C(C(=O)OCCCCCCSc2nc3ccccc3[nH]2)C1c1c(F)ccc(Cl)c1C(F)(F)F.

What is the InChIKey of 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is JUQRWKUQHCMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF5N3O4S/c1-16-22(28(41)43-13-7-3-4-8-14-44-29-38-19-9-5-6-10-20(19)39-29)25(24(27(40)42-2)21(15-32)37-16)23-18(33)12-11-17(31)26(23)30(34,35)36/h5-6,9-12,25,37H,3-4,7-8,13-15H2,1-2H3,(H,38,39).

What are the key properties of 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 658.09 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[6-(1H-benzimidazol-2-ylsulfanyl)hexyl] 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154296311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).