5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H27F4NO5 — CID 22988162

IUPAC5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCC2)C1c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C24H27F4NO5/c1-13-18(22(30)33-12-11-32-3)20(16-9-6-10-17(21(16)25)24(26,27)28)19(14(2)29-13)23(31)34-15-7-4-5-8-15/h6,9-10,15,20,29H,4-5,7-8,11-12H2,1-3H3
InChIKeyCLLSSFKKTWMCKI-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.75
Rot. Bonds7

About 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 22988162) has the molecular formula C24H27F4NO5 and a molecular weight of 485.47 g/mol. Its IUPAC name is 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID22988162
Molecular FormulaC24H27F4NO5
Molecular Weight485.47 g/mol
Exact Mass485.18
IUPAC Name5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCC2)C1c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C24H27F4NO5/c1-13-18(22(30)33-12-11-32-3)20(16-9-6-10-17(21(16)25)24(26,27)28)19(14(2)29-13)23(31)34-15-7-4-5-8-15/h6,9-10,15,20,29H,4-5,7-8,11-12H2,1-3H3
InChIKeyCLLSSFKKTWMCKI-UHFFFAOYSA-N
XLogP4.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22923922
cyclopentyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 79884769
5-O-(2-chloroethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 14672814
5-O-(2-ethylsulfanylethyl) 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 154193663
5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 12529150
cyclopentyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 740803
2-(2-methoxyethoxy)ethyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 115682836
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9449199
5-O-cyclopentyl 3-O-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70603358
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959844
dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4048248

Frequently Asked Questions

What is the IUPAC name of 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 22988162) is 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCC2)C1c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CLLSSFKKTWMCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4NO5/c1-13-18(22(30)33-12-11-32-3)20(16-9-6-10-17(21(16)25)24(26,27)28)19(14(2)29-13)23(31)34-15-7-4-5-8-15/h6,9-10,15,20,29H,4-5,7-8,11-12H2,1-3H3.
What are the key properties of 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 485.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 22988162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).