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

C18H18F3NO4 — CID 54464273

IUPACdimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO4/c1-9-13(16(23)25-3)15(14(10(2)22-9)17(24)26-4)11-6-5-7-12(8-11)18(19,20)21/h5-8,13,15H,1-4H3
InChIKeyXDTKNWJMOFDVQA-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.50
Rot. Bonds3

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

dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54464273) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54464273
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Namedimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3NO4/c1-9-13(16(23)25-3)15(14(10(2)22-9)17(24)26-4)11-6-5-7-12(8-11)18(19,20)21/h5-8,13,15H,1-4H3
InChIKeyXDTKNWJMOFDVQA-UHFFFAOYSA-N
XLogP3.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54072224
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
5-O-ethyl 3-O-methyl 6-(3-ethoxy-3-phenylpropyl)-2-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54271383
dimethyl (4R)-4-(4-acetamidophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7067578
3-O-(2-methoxyethyl) 5-O-methyl 2-methyl-6-[(pyrimidin-2-yldisulfanyl)methyl]-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54263461
dimethyl (4S)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6921053
dimethyl 2,6-dimethyl-4-[3-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54027591
dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54542129
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825
methyl 3-acetyl-4-(3-imidazol-1-ylphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 91929337

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54464273) is dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XDTKNWJMOFDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-9-13(16(23)25-3)15(14(10(2)22-9)17(24)26-4)11-6-5-7-12(8-11)18(19,20)21/h5-8,13,15H,1-4H3.
What are the key properties of dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 369.34 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54464273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).