dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate

C22H16F3NO4 — CID 102530626

IUPACdimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccccc2C(F)(F)F)cc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H16F3NO4/c1-29-20(27)18-15(13-8-4-3-5-9-13)12-17(26-19(18)21(28)30-2)14-10-6-7-11-16(14)22(23,24)25/h3-12H,1-2H3
InChIKeyCNFHJQSJPCEAIM-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.01
Rot. Bonds4

About dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate

dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate (PubChem CID 102530626) has the molecular formula C22H16F3NO4 and a molecular weight of 415.37 g/mol. Its IUPAC name is dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate
PubChem CID102530626
Molecular FormulaC22H16F3NO4
Molecular Weight415.37 g/mol
Exact Mass415.10
IUPAC Namedimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccccc2C(F)(F)F)cc(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H16F3NO4/c1-29-20(27)18-15(13-8-4-3-5-9-13)12-17(26-19(18)21(28)30-2)14-10-6-7-11-16(14)22(23,24)25/h3-12H,1-2H3
InChIKeyCNFHJQSJPCEAIM-UHFFFAOYSA-N
XLogP5.01
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 6-(4-fluorophenyl)-2-methylnicotinate
CID 822971
Ethyl 6-(4-fluorophenyl)-2-methyl-4-(trifluoromethyl)nicotinate
CID 892208
Brn 4272101
CID 3079723
Dimethyl 4-methyl-2,3-quinolinedicarboxylate
CID 4314285
Ethyl 2-methyl-6-[3-(trifluoromethyl)phenyl]nicotinate
CID 4562751
2-Methyl-6-phenyl-4-((E)-styryl)-pyridine-3,5-dicarboxylic acid diethyl ester
CID 10573891
Ethyl-2-methyl-5,6,7-trihydrobenzo[6,7]cyclohepta[1,2-b]pyridine-3-carboxylate
CID 45112904
3-Acetyl-2-methyl-5,6,7-trihydrobenzo[6,7]cyclohepta[1,2-b] pyridine
CID 49777166
9-Phenylfuro[3,4-b]quinoline-1,3-dione
CID 363562
Ethyl 2-methyl-6-phenyl-4-(trifluoromethyl)nicotinate
CID 777575
Dibenzylpyridine-2,6-dicarboxylate
CID 708731
Ethyl 5,6-diphenylpyridine-2-carboxylate
CID 14789610

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate (CID 102530626) is dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate is COC(=O)c1nc(-c2ccccc2C(F)(F)F)cc(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate?
The InChIKey is CNFHJQSJPCEAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4/c1-29-20(27)18-15(13-8-4-3-5-9-13)12-17(26-19(18)21(28)30-2)14-10-6-7-11-16(14)22(23,24)25/h3-12H,1-2H3.
What are the key properties of dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate?
dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate has a molecular weight of 415.37 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-phenyl-6-[2-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 102530626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).