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

C21H22ClF4NO5 — CID 70040329

IUPAC3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(CF)=C(C(=O)OC)C1c1c(OC)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C21H22ClF4NO5/c1-5-8-32-20(29)14-10(2)27-12(9-23)15(19(28)31-4)17(14)16-13(30-3)7-6-11(22)18(16)21(24,25)26/h6-7,17,27H,5,8-9H2,1-4H3
InChIKeyCPVKNCVMJMLEKP-UHFFFAOYSA-N
MW479.85 g/mol
LogP4.68
Rot. Bonds7

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

3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70040329) has the molecular formula C21H22ClF4NO5 and a molecular weight of 479.85 g/mol. Its IUPAC name is 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70040329
Molecular FormulaC21H22ClF4NO5
Molecular Weight479.85 g/mol
Exact Mass479.11
IUPAC Name3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(CF)=C(C(=O)OC)C1c1c(OC)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C21H22ClF4NO5/c1-5-8-32-20(29)14-10(2)27-12(9-23)15(19(28)31-4)17(14)16-13(30-3)7-6-11(22)18(16)21(24,25)26/h6-7,17,27H,5,8-9H2,1-4H3
InChIKeyCPVKNCVMJMLEKP-UHFFFAOYSA-N
XLogP4.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.85
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88664111
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
3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70459296
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
3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70040817
3-O-methyl 5-O-[(1-methylcyclopropyl)methyl] 4-[3-cyano-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70040364
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
3-O-methyl 5-O-propan-2-yl 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-(pyrimidin-2-yloxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 154133076
5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70043003
5-O-methyl 3-O-propan-2-yl 2-[(5-amino-1,2,4-triazol-1-yl)methyl]-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88663580
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 20789398
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70040329) is 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)NC(CF)=C(C(=O)OC)C1c1c(OC)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CPVKNCVMJMLEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF4NO5/c1-5-8-32-20(29)14-10(2)27-12(9-23)15(19(28)31-4)17(14)16-13(30-3)7-6-11(22)18(16)21(24,25)26/h6-7,17,27H,5,8-9H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 479.85 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70040329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).