diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C21H23F3N2O5 — CID 1271849

IUPACdiethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O5/c1-5-30-18(27)15-11(3)25-12(4)16(19(28)31-6-2)17(15)13-8-7-9-14(10-13)26-20(29)21(22,23)24/h7-10,17,25H,5-6H2,1-4H3,(H,26,29)
InChIKeyZROSHXJDYWOQFW-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.55
Rot. Bonds6

About diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1271849) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1271849
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Namediethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O5/c1-5-30-18(27)15-11(3)25-12(4)16(19(28)31-6-2)17(15)13-8-7-9-14(10-13)26-20(29)21(22,23)24/h7-10,17,25H,5-6H2,1-4H3,(H,26,29)
InChIKeyZROSHXJDYWOQFW-UHFFFAOYSA-N
XLogP3.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 1271849) is diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZROSHXJDYWOQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-5-30-18(27)15-11(3)25-12(4)16(19(28)31-6-2)17(15)13-8-7-9-14(10-13)26-20(29)21(22,23)24/h7-10,17,25H,5-6H2,1-4H3,(H,26,29).
What are the key properties of diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 440.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1271849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).