ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate

C14H15F3N4O2 — CID 2746547

IUPACethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCNCC2)nc1C(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-2-23-13(22)10-7-9(8-18)12(20-11(10)14(15,16)17)21-5-3-19-4-6-21/h7,19H,2-6H2,1H3
InChIKeyBJNAOUVCLVYZQJ-UHFFFAOYSA-N
MW328.29 g/mol
LogP1.56
Rot. Bonds3

About ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2746547) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2746547
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Nameethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCNCC2)nc1C(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-2-23-13(22)10-7-9(8-18)12(20-11(10)14(15,16)17)21-5-3-19-4-6-21/h7,19H,2-6H2,1H3
InChIKeyBJNAOUVCLVYZQJ-UHFFFAOYSA-N
XLogP1.56
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate (CID 2746547) is ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCNCC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BJNAOUVCLVYZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-2-23-13(22)10-7-9(8-18)12(20-11(10)14(15,16)17)21-5-3-19-4-6-21/h7,19H,2-6H2,1H3.
What are the key properties of ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-piperazin-1-yl-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2746547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).