dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C16H14F3NO4 — CID 163381885

IUPACdimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO4/c1-23-14(21)11-7-20-8-12(15(22)24-2)13(11)9-4-3-5-10(6-9)16(17,18)19/h3-8,13,20H,1-2H3
InChIKeyPDFHFFKNHALBCP-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.51
Rot. Bonds3

About dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 163381885) has the molecular formula C16H14F3NO4 and a molecular weight of 341.29 g/mol. Its IUPAC name is dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID163381885
Molecular FormulaC16H14F3NO4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Namedimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H14F3NO4/c1-23-14(21)11-7-20-8-12(15(22)24-2)13(11)9-4-3-5-10(6-9)16(17,18)19/h3-8,13,20H,1-2H3
InChIKeyPDFHFFKNHALBCP-UHFFFAOYSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1313529
4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxycarbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 175469220
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
dimethyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54464273
methyl (6S)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087104
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652450
methyl 5-chloro-4-oxo-3-[3-(trifluoromethyl)phenyl]-3H-pyridine-6-carboxylate
CID 67025376
methyl (3S,5R)-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 97053978
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]acetate
CID 101035785
methyl 5-[3-(trifluoromethyl)phenyl]thiomorpholine-3-carboxylate
CID 65171178
ethyl 4-methyl-5-[3-(trifluoromethyl)phenyl]pyrazolidine-3-carboxylate
CID 75132553

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 163381885) is dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CNC=C(C(=O)OC)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PDFHFFKNHALBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4/c1-23-14(21)11-7-20-8-12(15(22)24-2)13(11)9-4-3-5-10(6-9)16(17,18)19/h3-8,13,20H,1-2H3.
What are the key properties of dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 341.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 163381885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).