5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H24F4N2O5 — CID 70043003

IUPAC5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(COCCN)NC(CF)=C(C(=O)OC)C1c1c(F)ccc(F)c1F
InChIInChI=1S/C21H24F4N2O5/c1-3-7-32-21(29)17-14(10-31-8-6-26)27-13(9-22)16(20(28)30-2)18(17)15-11(23)4-5-12(24)19(15)25/h4-5,18,27H,3,6-10,26H2,1-2H3
InChIKeyCFVYKKZCJXXGIR-UHFFFAOYSA-N
MW460.42 g/mol
LogP2.37
Rot. Bonds10

About 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70043003) has the molecular formula C21H24F4N2O5 and a molecular weight of 460.42 g/mol. Its IUPAC name is 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70043003
Molecular FormulaC21H24F4N2O5
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC Name5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(COCCN)NC(CF)=C(C(=O)OC)C1c1c(F)ccc(F)c1F
InChIInChI=1S/C21H24F4N2O5/c1-3-7-32-21(29)17-14(10-31-8-6-26)27-13(9-22)16(20(28)30-2)18(17)15-11(23)4-5-12(24)19(15)25/h4-5,18,27H,3,6-10,26H2,1-2H3
InChIKeyCFVYKKZCJXXGIR-UHFFFAOYSA-N
XLogP2.37
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70043003) is 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(COCCN)NC(CF)=C(C(=O)OC)C1c1c(F)ccc(F)c1F.
What is the InChIKey of 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CFVYKKZCJXXGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O5/c1-3-7-32-21(29)17-14(10-31-8-6-26)27-13(9-22)16(20(28)30-2)18(17)15-11(23)4-5-12(24)19(15)25/h4-5,18,27H,3,6-10,26H2,1-2H3.
What are the key properties of 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 460.42 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70043003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).