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

C21H16F3NO4 — CID 1313740

IUPACdimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C21H16F3NO4/c1-28-20(26)15-10-25(14-6-7-17(23)18(24)9-14)11-16(21(27)29-2)19(15)12-4-3-5-13(22)8-12/h3-11,19H,1-2H3
InChIKeyQXJGEKVIGCDWSR-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.82
Rot. Bonds4

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

dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1313740) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1313740
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Namedimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C21H16F3NO4/c1-28-20(26)15-10-25(14-6-7-17(23)18(24)9-14)11-16(21(27)29-2)19(15)12-4-3-5-13(22)8-12/h3-11,19H,1-2H3
InChIKeyQXJGEKVIGCDWSR-UHFFFAOYSA-N
XLogP3.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1313740) is dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cccc(F)c1.
What is the InChIKey of dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is QXJGEKVIGCDWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4/c1-28-20(26)15-10-25(14-6-7-17(23)18(24)9-14)11-16(21(27)29-2)19(15)12-4-3-5-13(22)8-12/h3-11,19H,1-2H3.
What are the key properties of dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 403.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-difluorophenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1313740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).