3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

C21H24F3NO4 — CID 54240638

IUPAC3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H24F3NO4/c1-6-28-19(26)16-12(4)25-13(5)17(20(27)29-11(2)3)18(16)14-9-7-8-10-15(14)21(22,23)24/h7-11,16,18H,6H2,1-5H3
InChIKeyQPTFUEKEFPDDKU-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.67
Rot. Bonds5

About 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54240638) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54240638
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C21H24F3NO4/c1-6-28-19(26)16-12(4)25-13(5)17(20(27)29-11(2)3)18(16)14-9-7-8-10-15(14)21(22,23)24/h7-11,16,18H,6H2,1-5H3
InChIKeyQPTFUEKEFPDDKU-UHFFFAOYSA-N
XLogP4.67
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54240638) is 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QPTFUEKEFPDDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4/c1-6-28-19(26)16-12(4)25-13(5)17(20(27)29-11(2)3)18(16)14-9-7-8-10-15(14)21(22,23)24/h7-11,16,18H,6H2,1-5H3.
What are the key properties of 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 411.42 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54240638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).