ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate

C16H10ClF3N2O3 — CID 57468633

IUPACethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c(=O)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF3N2O3/c1-2-25-15(24)12-11(8-3-5-9(17)6-4-8)10(7-21)14(23)22-13(12)16(18,19)20/h3-6H,2H2,1H3,(H,22,23)
InChIKeyPNCVJJKWCLCLMN-UHFFFAOYSA-N
MW370.71 g/mol
LogP3.76
Rot. Bonds3

About ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate

ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 57468633) has the molecular formula C16H10ClF3N2O3 and a molecular weight of 370.71 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID57468633
Molecular FormulaC16H10ClF3N2O3
Molecular Weight370.71 g/mol
Exact Mass370.03
IUPAC Nameethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c(=O)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C16H10ClF3N2O3/c1-2-25-15(24)12-11(8-3-5-9(17)6-4-8)10(7-21)14(23)22-13(12)16(18,19)20/h3-6H,2H2,1H3,(H,22,23)
InChIKeyPNCVJJKWCLCLMN-UHFFFAOYSA-N
XLogP3.76
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 57468633) is ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]c(=O)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is PNCVJJKWCLCLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3/c1-2-25-15(24)12-11(8-3-5-9(17)6-4-8)10(7-21)14(23)22-13(12)16(18,19)20/h3-6H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate?
ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate has a molecular weight of 370.71 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 57468633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).