ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C23H24F3N5O3 — CID 24751297

IUPACethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCCc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O3/c1-2-34-21(32)18-14-17(15-27)20(29-19(18)23(24,25)26)30-10-12-31(13-11-30)22(33)28-9-8-16-6-4-3-5-7-16/h3-7,14H,2,8-13H2,1H3,(H,28,33)
InChIKeyPUSMWKUXCAYCJO-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.22
Rot. Bonds6

About ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24751297) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID24751297
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Nameethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCCc3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C23H24F3N5O3/c1-2-34-21(32)18-14-17(15-27)20(29-19(18)23(24,25)26)30-10-12-31(13-11-30)22(33)28-9-8-16-6-4-3-5-7-16/h3-7,14H,2,8-13H2,1H3,(H,28,33)
InChIKeyPUSMWKUXCAYCJO-UHFFFAOYSA-N
XLogP3.22
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.22
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-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24751297) is ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCCc3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is PUSMWKUXCAYCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-2-34-21(32)18-14-17(15-27)20(29-19(18)23(24,25)26)30-10-12-31(13-11-30)22(33)28-9-8-16-6-4-3-5-7-16/h3-7,14H,2,8-13H2,1H3,(H,28,33).
What are the key properties of ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 475.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-(2-phenylethylcarbamoyl)piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24751297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).