dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

C19H20F3NO5 — CID 2168053

IUPACdimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1
InChIInChI=1S/C19H20F3NO5/c1-26-9-8-23-10-13(17(24)27-2)16(14(11-23)18(25)28-3)12-6-4-5-7-15(12)19(20,21)22/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyCULAJLZTHFJYDC-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.86
Rot. Bonds6

About dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (PubChem CID 2168053) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
PubChem CID2168053
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Namedimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILESCOCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1
InChIInChI=1S/C19H20F3NO5/c1-26-9-8-23-10-13(17(24)27-2)16(14(11-23)18(25)28-3)12-6-4-5-7-15(12)19(20,21)22/h4-7,10-11,16H,8-9H2,1-3H3
InChIKeyCULAJLZTHFJYDC-UHFFFAOYSA-N
XLogP2.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate (CID 2168053) is dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is COCCN1C=C(C(=O)OC)C(c2ccccc2C(F)(F)F)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
The InChIKey is CULAJLZTHFJYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5/c1-26-9-8-23-10-13(17(24)27-2)16(14(11-23)18(25)28-3)12-6-4-5-7-15(12)19(20,21)22/h4-7,10-11,16H,8-9H2,1-3H3.
What are the key properties of dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate has a molecular weight of 399.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-methoxyethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2168053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).