dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate

C22H19F2NO4 — CID 1336676

IUPACdimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(F)ccc1F
InChIInChI=1S/C22H19F2NO4/c1-28-21(26)17-12-25(11-14-6-4-3-5-7-14)13-18(22(27)29-2)20(17)16-10-15(23)8-9-19(16)24/h3-10,12-13,20H,11H2,1-2H3
InChIKeySNABIVAIEAPJQO-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.68
Rot. Bonds5

About dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1336676) has the molecular formula C22H19F2NO4 and a molecular weight of 399.39 g/mol. Its IUPAC name is dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1336676
Molecular FormulaC22H19F2NO4
Molecular Weight399.39 g/mol
Exact Mass399.13
IUPAC Namedimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(F)ccc1F
InChIInChI=1S/C22H19F2NO4/c1-28-21(26)17-12-25(11-14-6-4-3-5-7-14)13-18(22(27)29-2)20(17)16-10-15(23)8-9-19(16)24/h3-10,12-13,20H,11H2,1-2H3
InChIKeySNABIVAIEAPJQO-UHFFFAOYSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1336676) is dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(F)ccc1F.
What is the InChIKey of dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is SNABIVAIEAPJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4/c1-28-21(26)17-12-25(11-14-6-4-3-5-7-14)13-18(22(27)29-2)20(17)16-10-15(23)8-9-19(16)24/h3-10,12-13,20H,11H2,1-2H3.
What are the key properties of dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 399.39 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-4-(2,5-difluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1336676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).