5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C21H24F3NO4 — CID 46914017

IUPAC5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO4/c1-11-15(18(26)28-6)17(13-7-9-14(10-8-13)21(22,23)24)16(12(2)25-11)19(27)29-20(3,4)5/h7-10,17,25H,1-6H3
InChIKeyJMYIOPXOWQIGMI-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.45
Rot. Bonds3

About 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46914017) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46914017
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H24F3NO4/c1-11-15(18(26)28-6)17(13-7-9-14(10-8-13)21(22,23)24)16(12(2)25-11)19(27)29-20(3,4)5/h7-10,17,25H,1-6H3
InChIKeyJMYIOPXOWQIGMI-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 46914017) is 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JMYIOPXOWQIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4/c1-11-15(18(26)28-6)17(13-7-9-14(10-8-13)21(22,23)24)16(12(2)25-11)19(27)29-20(3,4)5/h7-10,17,25H,1-6H3.
What are the key properties of 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 411.42 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-methyl 2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46914017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).