dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C19H20F3NO4 — CID 1313529

IUPACdimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCCN1C=C(C(=O)OC)C(c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1
InChIInChI=1S/C19H20F3NO4/c1-4-8-23-10-14(17(24)26-2)16(15(11-23)18(25)27-3)12-6-5-7-13(9-12)19(20,21)22/h5-7,9-11,16H,4,8H2,1-3H3
InChIKeyCNVBVNVDYLFDCE-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.63
Rot. Bonds5

About dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 1313529) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID1313529
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Namedimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCCCN1C=C(C(=O)OC)C(c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1
InChIInChI=1S/C19H20F3NO4/c1-4-8-23-10-14(17(24)26-2)16(15(11-23)18(25)27-3)12-6-5-7-13(9-12)19(20,21)22/h5-7,9-11,16H,4,8H2,1-3H3
InChIKeyCNVBVNVDYLFDCE-UHFFFAOYSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 163381885
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651
dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2195084
dimethyl 4-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4692682
dimethyl 1-methyl-4-(3-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 610953
bis(prop-2-ynyl) 1,2,6-trimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 54236082
diethyl 1-cyclopropyl-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 15170369
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652450
dimethyl 1-cyclopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 1073796
dimethyl 1-(4-fluorophenyl)-4-(3-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1261229
methyl 1-methyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 134162390
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 1313529) is dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is CCCN1C=C(C(=O)OC)C(c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is CNVBVNVDYLFDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-4-8-23-10-14(17(24)26-2)16(15(11-23)18(25)27-3)12-6-5-7-13(9-12)19(20,21)22/h5-7,9-11,16H,4,8H2,1-3H3.
What are the key properties of dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 383.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-propyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1313529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).