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

C17H16F3NO4 — CID 1043742

IUPACdimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4/c1-21-8-12(15(22)24-2)14(13(9-21)16(23)25-3)10-4-6-11(7-5-10)17(18,19)20/h4-9,14H,1-3H3
InChIKeyIVTYUXFCNQFJDN-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.85
Rot. Bonds3

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

dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 1043742) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID1043742
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Namedimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4/c1-21-8-12(15(22)24-2)14(13(9-21)16(23)25-3)10-4-6-11(7-5-10)17(18,19)20/h4-9,14H,1-3H3
InChIKeyIVTYUXFCNQFJDN-UHFFFAOYSA-N
XLogP2.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 1043742) is dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is IVTYUXFCNQFJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-21-8-12(15(22)24-2)14(13(9-21)16(23)25-3)10-4-6-11(7-5-10)17(18,19)20/h4-9,14H,1-3H3.
What are the key properties of dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 355.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1043742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).