2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate

C23H24F5NO3S — CID 10696384

IUPAC2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
SMILESCCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C23H24F5NO3S/c1-4-10-15-17(21(31)33-6-3)16(5-2)29-19(14-11-8-7-9-12-14)18(15)20(30)32-13-22(24,25)23(26,27)28/h7-9,11-12H,4-6,10,13H2,1-3H3
InChIKeyCFXTXARKEUSPHR-UHFFFAOYSA-N
MW489.51 g/mol
LogP6.51
Rot. Bonds9

About 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate

2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate (PubChem CID 10696384) has the molecular formula C23H24F5NO3S and a molecular weight of 489.51 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
PubChem CID10696384
Molecular FormulaC23H24F5NO3S
Molecular Weight489.51 g/mol
Exact Mass489.14
IUPAC Name2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate
SMILESCCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C23H24F5NO3S/c1-4-10-15-17(21(31)33-6-3)16(5-2)29-19(14-11-8-7-9-12-14)18(15)20(30)32-13-22(24,25)23(26,27)28/h7-9,11-12H,4-6,10,13H2,1-3H3
InChIKeyCFXTXARKEUSPHR-UHFFFAOYSA-N
XLogP6.51
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate with MolForge

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Related Compounds

Thiazopyr
CID 91776
Mrs-1523
CID 3661570
Diethyl 2,6-Dimethyl-4-Phenylpyridine-3,5-Dicarboxylate
CID 629929
Mrs1505
CID 9802941
Mrs1486
CID 9843120
Mrs1476
CID 9885773
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
6-Ethyl-5-(2-fluoro-ethylsulfanylcarbonyl)-2-phenyl-4-propyl-nicotinic acid propyl ester
CID 9802080
Propyl 6-ethyl-2-phenyl-4-propyl-5-(2,2,2-trifluoroethylsulfanylcarbonyl)pyridine-3-carboxylate
CID 9803966
6-(2-Acetylsulfanyl-ethyl)-5-ethylsulfanylcarbonyl-2-phenyl-4-propyl-nicotinic acid ethyl ester
CID 9804259
4,6-Diethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid 2-fluoro-ethyl ester
CID 9843325
4-(2-Acetylsulfanyl-ethyl)-6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-nicotinic acid propyl ester
CID 9847046

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate (CID 10696384) is 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate is CCCc1c(C(=O)SCC)c(CC)nc(-c2ccccc2)c1C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
The InChIKey is CFXTXARKEUSPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5NO3S/c1-4-10-15-17(21(31)33-6-3)16(5-2)29-19(14-11-8-7-9-12-14)18(15)20(30)32-13-22(24,25)23(26,27)28/h7-9,11-12H,4-6,10,13H2,1-3H3.
What are the key properties of 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate?
2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate has a molecular weight of 489.51 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl 6-ethyl-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate is sourced from PubChem (CID 10696384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).