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

C20H20ClF5N2O5 — CID 88664111

IUPAC5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(CON)NC(CF)=C(C(=O)OC)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C20H20ClF5N2O5/c1-3-6-32-19(30)15-12(8-33-27)28-11(7-22)14(18(29)31-2)16(15)13-10(23)5-4-9(21)17(13)20(24,25)26/h4-5,16,28H,3,6-8,27H2,1-2H3
InChIKeyKEHIJAXHTLOENF-UHFFFAOYSA-N
MW498.83 g/mol
LogP3.68
Rot. Bonds8

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

5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 88664111) has the molecular formula C20H20ClF5N2O5 and a molecular weight of 498.83 g/mol. Its IUPAC name is 5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID88664111
Molecular FormulaC20H20ClF5N2O5
Molecular Weight498.83 g/mol
Exact Mass498.10
IUPAC Name5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(CON)NC(CF)=C(C(=O)OC)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C20H20ClF5N2O5/c1-3-6-32-19(30)15-12(8-33-27)28-11(7-22)14(18(29)31-2)16(15)13-10(23)5-4-9(21)17(13)20(24,25)26/h4-5,16,28H,3,6-8,27H2,1-2H3
InChIKeyKEHIJAXHTLOENF-UHFFFAOYSA-N
XLogP3.68
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.83
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(CON)NC(CF)=C(C(=O)OC)C1c1c(F)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KEHIJAXHTLOENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF5N2O5/c1-3-6-32-19(30)15-12(8-33-27)28-11(7-22)14(18(29)31-2)16(15)13-10(23)5-4-9(21)17(13)20(24,25)26/h4-5,16,28H,3,6-8,27H2,1-2H3.
What are the key properties of 5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 498.83 g/mol, XLogP of 3.68, 8 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-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 88664111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).