diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate

C31H34F10N2O9 — CID 158893552

IUPACdiethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCCc1c(C(=O)OCC)c(C(F)F)nc(C(F)F)c1C(=O)OCC.CCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)OCC)c1COC
InChIInChI=1S/C16H19F4NO4.C15H15F6NO5/c1-4-7-8-9(15(22)24-5-2)11(13(17)18)21-12(14(19)20)10(8)16(23)25-6-3;1-4-26-12(23)8-7(6-25-3)9(13(24)27-5-2)11(15(19,20)21)22-10(8)14(16,17)18/h13-14H,4-7H2,1-3H3;4-6H2,1-3H3
InChIKeyJENVHHBIYXTBAY-UHFFFAOYSA-N
MW768.60 g/mol
LogP7.88
Rot. Bonds14

About diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate

diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate (PubChem CID 158893552) has the molecular formula C31H34F10N2O9 and a molecular weight of 768.60 g/mol. Its IUPAC name is diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
PubChem CID158893552
Molecular FormulaC31H34F10N2O9
Molecular Weight768.60 g/mol
Exact Mass768.21
IUPAC Namediethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate
SMILESCCCc1c(C(=O)OCC)c(C(F)F)nc(C(F)F)c1C(=O)OCC.CCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)OCC)c1COC
InChIInChI=1S/C16H19F4NO4.C15H15F6NO5/c1-4-7-8-9(15(22)24-5-2)11(13(17)18)21-12(14(19)20)10(8)16(23)25-6-3;1-4-26-12(23)8-7(6-25-3)9(13(24)27-5-2)11(15(19,20)21)22-10(8)14(16,17)18/h13-14H,4-7H2,1-3H3;4-6H2,1-3H3
InChIKeyJENVHHBIYXTBAY-UHFFFAOYSA-N
XLogP7.88
TPSA140.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.60
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(difluoromethyl)-4-ethyl-5-ethylsulfinyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 86742593
ethyl 5-bromo-6-(difluoromethyl)-4-(2-methylpropyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 14347923
3-O-ethyl 5-O-methyl 2-(difluoromethyl)-4-(propan-2-ylamino)-6-(trifluoromethyl)pyridine-3,5-dicarboxylate
CID 14013820
ethyl 6-(difluoromethyl)-4-ethyl-5-(2,2,2-trifluoroethylamino)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117724
ethyl 6-(difluoromethyl)-5-(methoxymethylideneamino)-4-methyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 57214668
4-butyl-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3,5-dicarbothioic S-acid
CID 150218065
dimethyl 2-(difluoromethyl)-6-ethyl-4-propylpyridine-3,5-dicarboxylate
CID 102268089
methyl 5-bromo-6-(difluoromethyl)-4-ethyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 15117644
ethyl 4-chloro-2,6-bis(trifluoromethyl)pyrimidine-5-carboxylate
CID 14387086
ethyl 3-(aminomethyl)-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 133084611
ethyl 2-(methoxymethyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199462
ethyl 3-amino-2-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 134673697

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate (CID 158893552) is diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate is CCCc1c(C(=O)OCC)c(C(F)F)nc(C(F)F)c1C(=O)OCC.CCOC(=O)c1c(C(F)(F)F)nc(C(F)(F)F)c(C(=O)OCC)c1COC.
What is the InChIKey of diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate?
The InChIKey is JENVHHBIYXTBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO4.C15H15F6NO5/c1-4-7-8-9(15(22)24-5-2)11(13(17)18)21-12(14(19)20)10(8)16(23)25-6-3;1-4-26-12(23)8-7(6-25-3)9(13(24)27-5-2)11(15(19,20)21)22-10(8)14(16,17)18/h13-14H,4-7H2,1-3H3;4-6H2,1-3H3.
What are the key properties of diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate?
diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate has a molecular weight of 768.60 g/mol, XLogP of 7.88, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-bis(difluoromethyl)-4-propylpyridine-3,5-dicarboxylate;diethyl 4-(methoxymethyl)-2,6-bis(trifluoromethyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 158893552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).