5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H27ClF5N3O4 — CID 88664584

IUPAC5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OCCCCCCn2ccnc2)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C26H27ClF5N3O4/c1-15-19(25(37)39-12-6-4-3-5-10-35-11-9-33-14-35)22(21(24(36)38-2)18(13-28)34-15)20-17(29)8-7-16(27)23(20)26(30,31)32/h7-9,11,14,22,34H,3-6,10,12-13H2,1-2H3
InChIKeyRLUFMRCDRILRNE-UHFFFAOYSA-N
MW575.96 g/mol
LogP5.86
Rot. Bonds11

About 5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88664584) has the molecular formula C26H27ClF5N3O4 and a molecular weight of 575.96 g/mol. Its IUPAC name is 5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88664584
Molecular FormulaC26H27ClF5N3O4
Molecular Weight575.96 g/mol
Exact Mass575.16
IUPAC Name5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OCCCCCCn2ccnc2)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C26H27ClF5N3O4/c1-15-19(25(37)39-12-6-4-3-5-10-35-11-9-33-14-35)22(21(24(36)38-2)18(13-28)34-15)20-17(29)8-7-16(27)23(20)26(30,31)32/h7-9,11,14,22,34H,3-6,10,12-13H2,1-2H3
InChIKeyRLUFMRCDRILRNE-UHFFFAOYSA-N
XLogP5.86
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.96
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-(6-imidazol-1-ylhexyl) 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-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 88664584) is 5-O-(6-imidazol-1-ylhexyl) 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-imidazol-1-ylhexyl) 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-imidazol-1-ylhexyl) 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)OCCCCCCn2ccnc2)C1c1c(F)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RLUFMRCDRILRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF5N3O4/c1-15-19(25(37)39-12-6-4-3-5-10-35-11-9-33-14-35)22(21(24(36)38-2)18(13-28)34-15)20-17(29)8-7-16(27)23(20)26(30,31)32/h7-9,11,14,22,34H,3-6,10,12-13H2,1-2H3.
What are the key properties of 5-O-(6-imidazol-1-ylhexyl) 3-O-methyl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-(6-imidazol-1-ylhexyl) 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 575.96 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(6-imidazol-1-ylhexyl) 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 88664584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).